Molecule SMILES: OCC1CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.24193, 1.51738, 1.10467
Dipole moment mu (Debye): 3.1782
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1139.0775
Zero-point vibrational energy (Hartree): 0.159708
Internal energy at 0 K (Hartree): -460.190834
Internal energy at 298.15 K (Hartree): -460.182245
Enthalpy at 298.15 K (Hartree): -460.181301
Free energy at 298.15 K (Hartree): -460.224106
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1828.3949361151
Atomization energy at 298.15 K (kcal/mol): -1839.8915285041
Atomization enthalpy at 298.15 K (kcal/mol): -1850.5604365221
Atomization free energy at 298.15 K (kcal/mol): -1699.5064700421