Molecule SMILES: CC(=NC1CC1)NC=O
Rotational constants A, B, C (GHz): 5.25744, 0.72466, 0.67339
Dipole moment mu (Debye): 1.8948
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1671.1289
Zero-point vibrational energy (Hartree): 0.158221
Internal energy at 0 K (Hartree): -419.228541
Internal energy at 298.15 K (Hartree): -419.218942
Enthalpy at 298.15 K (Hartree): -419.217997
Free energy at 298.15 K (Hartree): -419.264091
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1827.857160902
Atomization energy at 298.15 K (kcal/mol): -1838.719969201
Atomization enthalpy at 298.15 K (kcal/mol): -1849.38824971
Atomization free energy at 298.15 K (kcal/mol): -1700.293993837