Molecule SMILES: COCC1(O)CC(C)C1
Rotational constants A, B, C (GHz): 2.66749, 1.01197, 0.85981
Dipole moment mu (Debye): 1.9846
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1479.8141
Zero-point vibrational energy (Hartree): 0.203661
Internal energy at 0 K (Hartree): -425.410834
Internal energy at 298.15 K (Hartree): -425.400505
Enthalpy at 298.15 K (Hartree): -425.399561
Free energy at 298.15 K (Hartree): -425.446331
Heat capacity at 298.15 K (cal/mol K): 38.358
Atomization energy at 0 K (kcal/mol): -2102.4375290501
Atomization energy at 298.15 K (kcal/mol): -2116.397094264
Atomization enthalpy at 298.15 K (kcal/mol): -2129.437986302
Atomization free energy at 298.15 K (kcal/mol): -1948.45937063