Molecule SMILES: CC12CN1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.80786, 1.53968, 1.21372
Dipole moment mu (Debye): 2.0071
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1079.0189
Zero-point vibrational energy (Hartree): 0.146438
Internal energy at 0 K (Hartree): -401.915325
Internal energy at 298.15 K (Hartree): -401.90691
Enthalpy at 298.15 K (Hartree): -401.905966
Free energy at 298.15 K (Hartree): -401.948185
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1780.258093216
Atomization energy at 298.15 K (kcal/mol): -1790.975946936
Atomization enthalpy at 298.15 K (kcal/mol): -1801.051858949
Atomization free energy at 298.15 K (kcal/mol): -1658.0005147461