Molecule SMILES: CN1CC2=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.75917, 1.56448, 1.06248
Dipole moment mu (Debye): 2.804
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1129.8237
Zero-point vibrational energy (Hartree): 0.147299
Internal energy at 0 K (Hartree): -401.923157
Internal energy at 298.15 K (Hartree): -401.91514
Enthalpy at 298.15 K (Hartree): -401.914196
Free energy at 298.15 K (Hartree): -401.955759
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1785.172743704
Atomization energy at 298.15 K (kcal/mol): -1796.1403460061
Atomization enthalpy at 298.15 K (kcal/mol): -1806.216258019
Atomization free energy at 298.15 K (kcal/mol): -1662.753267912