Molecule SMILES: COC(C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.13546, 0.95099, 0.84668
Dipole moment mu (Debye): 4.0944
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1443.9937
Zero-point vibrational energy (Hartree): 0.179689
Internal energy at 0 K (Hartree): -424.230029
Internal energy at 298.15 K (Hartree): -424.220064
Enthalpy at 298.15 K (Hartree): -424.21912
Free energy at 298.15 K (Hartree): -424.265532
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1989.3233842191
Atomization energy at 298.15 K (kcal/mol): -2001.7342572211
Atomization enthalpy at 298.15 K (kcal/mol): -2013.589157249
Atomization free energy at 298.15 K (kcal/mol): -1848.7199526251