Molecule SMILES: OC1C2C1C(O)CC2O
Rotational constants A, B, C (GHz): 2.1602, 1.62411, 1.2448
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1075.9383
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -460.141627
Internal energy at 298.15 K (Hartree): -460.132846
Enthalpy at 298.15 K (Hartree): -460.131902
Free energy at 298.15 K (Hartree): -460.174767
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1797.5171007521
Atomization energy at 298.15 K (kcal/mol): -1808.893211413
Atomization enthalpy at 298.15 K (kcal/mol): -1819.5621194311
Atomization free energy at 298.15 K (kcal/mol): -1668.545803491