Molecule SMILES: COCC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.19078, 0.71137, 0.70411
Dipole moment mu (Debye): 1.5479
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1742.722
Zero-point vibrational energy (Hartree): 0.203282
Internal energy at 0 K (Hartree): -425.409914
Internal energy at 298.15 K (Hartree): -425.399447
Enthalpy at 298.15 K (Hartree): -425.398503
Free energy at 298.15 K (Hartree): -425.445694
Heat capacity at 298.15 K (cal/mol K): 38.621
Atomization energy at 0 K (kcal/mol): -2101.8602207701
Atomization energy at 298.15 K (kcal/mol): -2115.7331897421
Atomization enthalpy at 298.15 K (kcal/mol): -2128.77408178
Atomization free energy at 298.15 K (kcal/mol): -1948.0596473971