Molecule SMILES: COCC1(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.36565, 1.0601, 0.98843
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1373.5289
Zero-point vibrational energy (Hartree): 0.179187
Internal energy at 0 K (Hartree): -461.327447
Internal energy at 298.15 K (Hartree): -461.316732
Enthalpy at 298.15 K (Hartree): -461.315788
Free energy at 298.15 K (Hartree): -461.36319
Heat capacity at 298.15 K (cal/mol K): 38.703
Atomization energy at 0 K (kcal/mol): -1913.7782032181
Atomization energy at 298.15 K (kcal/mol): -1925.717816961
Atomization enthalpy at 298.15 K (kcal/mol): -1937.572716989
Atomization free energy at 298.15 K (kcal/mol): -1773.069350112