Molecule SMILES: CC1=CCC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.27128, 1.78705, 1.01266
Dipole moment mu (Debye): 4.9239
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1135.2362
Zero-point vibrational energy (Hartree): 0.136642
Internal energy at 0 K (Hartree): -418.062192
Internal energy at 298.15 K (Hartree): -418.053989
Enthalpy at 298.15 K (Hartree): -418.053045
Free energy at 298.15 K (Hartree): -418.094874
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1723.814286175
Atomization energy at 298.15 K (kcal/mol): -1733.7759915501
Atomization enthalpy at 298.15 K (kcal/mol): -1743.258907558
Atomization free energy at 298.15 K (kcal/mol): -1607.8223850701