Molecule SMILES: CCC(=NO)C1CN1C
Rotational constants A, B, C (GHz): 2.48941, 1.08893, 0.94356
Dipole moment mu (Debye): 1.0835
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1377.2121
Zero-point vibrational energy (Hartree): 0.18055
Internal energy at 0 K (Hartree): -420.335761
Internal energy at 298.15 K (Hartree): -420.325523
Enthalpy at 298.15 K (Hartree): -420.324579
Free energy at 298.15 K (Hartree): -420.371601
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -1894.796055968
Atomization energy at 298.15 K (kcal/mol): -1907.034991504
Atomization enthalpy at 298.15 K (kcal/mol): -1918.8898915321
Atomization free energy at 298.15 K (kcal/mol): -1754.043904741