Molecule SMILES: CC1=C(CO)C2OC2C1
Rotational constants A, B, C (GHz): 2.68489, 1.37409, 0.98593
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1211.8969
Zero-point vibrational energy (Hartree): 0.158195
Internal energy at 0 K (Hartree): -423.01274
Internal energy at 298.15 K (Hartree): -423.003785
Enthalpy at 298.15 K (Hartree): -423.00284
Free energy at 298.15 K (Hartree): -423.046743
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1853.3152010321
Atomization energy at 298.15 K (kcal/mol): -1864.582752636
Atomization enthalpy at 298.15 K (kcal/mol): -1875.251033145
Atomization free energy at 298.15 K (kcal/mol): -1725.14146771