Molecule SMILES: CC1CCC2C1N2C=O
Rotational constants A, B, C (GHz): 3.16406, 1.26585, 1.20283
Dipole moment mu (Debye): 3.7191
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1136.0775
Zero-point vibrational energy (Hartree): 0.172217
Internal energy at 0 K (Hartree): -403.165339
Internal energy at 298.15 K (Hartree): -403.156986
Enthalpy at 298.15 K (Hartree): -403.156041
Free energy at 298.15 K (Hartree): -403.198239
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1936.8015084281
Atomization energy at 298.15 K (kcal/mol): -1949.3353731941
Atomization enthalpy at 298.15 K (kcal/mol): -1960.596649708
Atomization free energy at 298.15 K (kcal/mol): -1801.1980685461