Molecule SMILES: OCCC1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.78057, 0.90285, 0.8181
Dipole moment mu (Debye): 3.3814
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1456.1977
Zero-point vibrational energy (Hartree): 0.156865
Internal energy at 0 K (Hartree): -460.156292
Internal energy at 298.15 K (Hartree): -460.146378
Enthalpy at 298.15 K (Hartree): -460.145433
Free energy at 298.15 K (Hartree): -460.191831
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -1806.7195202371
Atomization energy at 298.15 K (kcal/mol): -1817.3846632011
Atomization enthalpy at 298.15 K (kcal/mol): -1828.05294371
Atomization free energy at 298.15 K (kcal/mol): -1679.2536170671