Molecule SMILES: COC1C(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.10602, 1.43644, 1.07828
Dipole moment mu (Debye): 2.2472
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1240.7653
Zero-point vibrational energy (Hartree): 0.179001
Internal energy at 0 K (Hartree): -424.229639
Internal energy at 298.15 K (Hartree): -424.219442
Enthalpy at 298.15 K (Hartree): -424.218498
Free energy at 298.15 K (Hartree): -424.264582
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -1989.0786557091
Atomization energy at 298.15 K (kcal/mol): -2001.343946623
Atomization enthalpy at 298.15 K (kcal/mol): -2013.198846651
Atomization free energy at 298.15 K (kcal/mol): -1848.1238190751