Molecule SMILES: N=C1NC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.92509, 1.31281, 0.95928
Dipole moment mu (Debye): 3.5598
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1142.8867
Zero-point vibrational energy (Hartree): 0.102722
Internal energy at 0 K (Hartree): -432.934973
Internal energy at 298.15 K (Hartree): -432.927242
Enthalpy at 298.15 K (Hartree): -432.926298
Free energy at 298.15 K (Hartree): -432.968207
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1495.721667274
Atomization energy at 298.15 K (kcal/mol): -1503.313271156
Atomization enthalpy at 298.15 K (kcal/mol): -1511.017199149
Atomization free energy at 298.15 K (kcal/mol): -1399.824486876