Molecule SMILES: COCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.5167, 1.27558, 1.098
Dipole moment mu (Debye): 1.6598
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1134.0756
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -422.037588
Internal energy at 298.15 K (Hartree): -422.028409
Enthalpy at 298.15 K (Hartree): -422.027465
Free energy at 298.15 K (Hartree): -422.071392
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1636.0797428491
Atomization energy at 298.15 K (kcal/mol): -1646.3169246751
Atomization enthalpy at 298.15 K (kcal/mol): -1656.393464197
Atomization free energy at 298.15 K (kcal/mol): -1516.652229969