Molecule SMILES: COC1(C)CC1C(C)=O
Rotational constants A, B, C (GHz): 2.45591, 1.20684, 1.03781
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1299.1179
Zero-point vibrational energy (Hartree): 0.178453
Internal energy at 0 K (Hartree): -424.229608
Internal energy at 298.15 K (Hartree): -424.218969
Enthalpy at 298.15 K (Hartree): -424.218025
Free energy at 298.15 K (Hartree): -424.265751
Heat capacity at 298.15 K (cal/mol K): 37.882
Atomization energy at 0 K (kcal/mol): -1989.0592029301
Atomization energy at 298.15 K (kcal/mol): -2001.0471348661
Atomization enthalpy at 298.15 K (kcal/mol): -2012.902034894
Atomization free energy at 298.15 K (kcal/mol): -1848.8573770961