Molecule SMILES: COC(C)C1CCC1=O
Rotational constants A, B, C (GHz): 2.84139, 1.07843, 0.83628
Dipole moment mu (Debye): 1.9777
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1418.1593
Zero-point vibrational energy (Hartree): 0.179878
Internal energy at 0 K (Hartree): -424.229552
Internal energy at 298.15 K (Hartree): -424.219505
Enthalpy at 298.15 K (Hartree): -424.218561
Free energy at 298.15 K (Hartree): -424.265204
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1989.0240624261
Atomization energy at 298.15 K (kcal/mol): -2001.3834796901
Atomization enthalpy at 298.15 K (kcal/mol): -2013.238379718
Atomization free energy at 298.15 K (kcal/mol): -1848.514129673