Molecule SMILES: O=C([N-]CC1C[NH2+]1)C#N
Rotational constants A, B, C (GHz): 3.22554, 0.91729, 0.77764
Dipole moment mu (Debye): 6.541
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1428.1541
Zero-point vibrational energy (Hartree): 0.124947
Internal energy at 0 K (Hartree): -434.071802
Internal energy at 298.15 K (Hartree): -434.062944
Enthalpy at 298.15 K (Hartree): -434.062
Free energy at 298.15 K (Hartree): -434.106855
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1581.240476321
Atomization energy at 298.15 K (kcal/mol): -1589.901983048
Atomization enthalpy at 298.15 K (kcal/mol): -1598.791903051
Atomization free energy at 298.15 K (kcal/mol): -1473.1137730221