Molecule SMILES: CC1OC1C(=O)CO
Rotational constants A, B, C (GHz): 4.42344, 1.20268, 1.11693
Dipole moment mu (Debye): 3.0401
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1094.0599
Zero-point vibrational energy (Hartree): 0.127824
Internal energy at 0 K (Hartree): -420.867611
Internal energy at 298.15 K (Hartree): -420.859133
Enthalpy at 298.15 K (Hartree): -420.858189
Free energy at 298.15 K (Hartree): -420.901005
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1529.7602654701
Atomization energy at 298.15 K (kcal/mol): -1538.6602256171
Atomization enthalpy at 298.15 K (kcal/mol): -1547.550773129
Atomization free energy at 298.15 K (kcal/mol): -1423.446435672