Molecule SMILES: COC1C(C)C1CC=O
Rotational constants A, B, C (GHz): 2.43381, 1.01055, 0.82262
Dipole moment mu (Debye): 4.0033
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1470.7217
Zero-point vibrational energy (Hartree): 0.179469
Internal energy at 0 K (Hartree): -424.209791
Internal energy at 298.15 K (Hartree): -424.199297
Enthalpy at 298.15 K (Hartree): -424.198353
Free energy at 298.15 K (Hartree): -424.246346
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -1976.6238570771
Atomization energy at 298.15 K (kcal/mol): -1988.7027778181
Atomization enthalpy at 298.15 K (kcal/mol): -2000.557677846
Atomization free energy at 298.15 K (kcal/mol): -1836.6805649511