Molecule SMILES: COC1(C)C(C)CC1=O
Rotational constants A, B, C (GHz): 1.94371, 1.55772, 1.27643
Dipole moment mu (Debye): 2.041
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1162.0384
Zero-point vibrational energy (Hartree): 0.179161
Internal energy at 0 K (Hartree): -424.229853
Internal energy at 298.15 K (Hartree): -424.219616
Enthalpy at 298.15 K (Hartree): -424.218672
Free energy at 298.15 K (Hartree): -424.26482
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -1989.2129426351
Atomization energy at 298.15 K (kcal/mol): -2001.4531331891
Atomization enthalpy at 298.15 K (kcal/mol): -2013.308033217
Atomization free energy at 298.15 K (kcal/mol): -1848.2731662171