Molecule SMILES: COCC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.31789, 1.06255, 0.91227
Dipole moment mu (Debye): 2.2116
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1406.8913
Zero-point vibrational energy (Hartree): 0.178817
Internal energy at 0 K (Hartree): -461.324693
Internal energy at 298.15 K (Hartree): -461.313873
Enthalpy at 298.15 K (Hartree): -461.312928
Free energy at 298.15 K (Hartree): -461.360642
Heat capacity at 298.15 K (cal/mol K): 38.944
Atomization energy at 0 K (kcal/mol): -1912.0500434321
Atomization energy at 298.15 K (kcal/mol): -1923.92376873
Atomization enthalpy at 298.15 K (kcal/mol): -1935.778041249
Atomization free energy at 298.15 K (kcal/mol): -1771.4704571801