Molecule SMILES: CC1CC2C(CO)C12
Rotational constants A, B, C (GHz): 3.29911, 1.48374, 1.29988
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1039.5273
Zero-point vibrational energy (Hartree): 0.177329
Internal energy at 0 K (Hartree): -348.967404
Internal energy at 298.15 K (Hartree): -348.959071
Enthalpy at 298.15 K (Hartree): -348.958126
Free energy at 298.15 K (Hartree): -349.000107
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1865.047736805
Atomization energy at 298.15 K (kcal/mol): -1877.5941517511
Atomization enthalpy at 298.15 K (kcal/mol): -1888.856055774
Atomization free energy at 298.15 K (kcal/mol): -1732.0704220881