Molecule SMILES: C[NH2+]CC[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 5.80026, 0.56038, 0.51739
Dipole moment mu (Debye): 20.0245
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1334
Electronic spatial extent r2 (Bohr^2): 2048.8906
Zero-point vibrational energy (Hartree): 0.147487
Internal energy at 0 K (Hartree): -435.208865
Internal energy at 298.15 K (Hartree): -435.198707
Enthalpy at 298.15 K (Hartree): -435.197763
Free energy at 298.15 K (Hartree): -435.246045
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1666.906122474
Atomization energy at 298.15 K (kcal/mol): -1676.5289729891
Atomization enthalpy at 298.15 K (kcal/mol): -1686.6048850021
Atomization free energy at 298.15 K (kcal/mol): -1546.743169046