Molecule SMILES: COC1CC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.90989, 1.10193, 0.99934
Dipole moment mu (Debye): 2.0932
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1327.2884
Zero-point vibrational energy (Hartree): 0.179241
Internal energy at 0 K (Hartree): -424.229219
Internal energy at 298.15 K (Hartree): -424.218874
Enthalpy at 298.15 K (Hartree): -424.21793
Free energy at 298.15 K (Hartree): -424.264577
Heat capacity at 298.15 K (cal/mol K): 37.229
Atomization energy at 0 K (kcal/mol): -1988.8151019291
Atomization energy at 298.15 K (kcal/mol): -2000.9875215111
Atomization enthalpy at 298.15 K (kcal/mol): -2012.842421539
Atomization free energy at 298.15 K (kcal/mol): -1848.12068153