Molecule SMILES: CC12CC(CC1)N2C=O
Rotational constants A, B, C (GHz): 2.44569, 1.60619, 1.31198
Dipole moment mu (Debye): 3.9816
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1067.3064
Zero-point vibrational energy (Hartree): 0.172154
Internal energy at 0 K (Hartree): -403.163572
Internal energy at 298.15 K (Hartree): -403.155451
Enthalpy at 298.15 K (Hartree): -403.154507
Free energy at 298.15 K (Hartree): -403.196
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1935.6927000251
Atomization energy at 298.15 K (kcal/mol): -1948.3721468791
Atomization enthalpy at 298.15 K (kcal/mol): -1959.634050902
Atomization free energy at 298.15 K (kcal/mol): -1799.7930758951