Molecule SMILES: OC1C2OCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.40102, 1.76892, 1.19014
Dipole moment mu (Debye): 1.0221
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1003.6062
Zero-point vibrational energy (Hartree): 0.110784
Internal energy at 0 K (Hartree): -494.860459
Internal energy at 298.15 K (Hartree): -494.852334
Enthalpy at 298.15 K (Hartree): -494.851389
Free energy at 298.15 K (Hartree): -494.89319
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1485.0910373051
Atomization energy at 298.15 K (kcal/mol): -1493.323955385
Atomization enthalpy at 298.15 K (kcal/mol): -1501.620251874
Atomization free energy at 298.15 K (kcal/mol): -1382.3489887351