Molecule SMILES: COCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.61306, 0.64612, 0.6195
Dipole moment mu (Debye): 3.1741
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1783.8862
Zero-point vibrational energy (Hartree): 0.156354
Internal energy at 0 K (Hartree): -460.134973
Internal energy at 298.15 K (Hartree): -460.125102
Enthalpy at 298.15 K (Hartree): -460.124158
Free energy at 298.15 K (Hartree): -460.171628
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1793.3416558661
Atomization energy at 298.15 K (kcal/mol): -1804.0337817171
Atomization enthalpy at 298.15 K (kcal/mol): -1814.702689735
Atomization free energy at 298.15 K (kcal/mol): -1666.57605274