Molecule SMILES: OCC1CCC(=O)CO1
Rotational constants A, B, C (GHz): 3.82587, 0.99613, 0.83011
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1356.2762
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -460.18226
Internal energy at 298.15 K (Hartree): -460.173574
Enthalpy at 298.15 K (Hartree): -460.172629
Free energy at 298.15 K (Hartree): -460.215944
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1823.0146739491
Atomization energy at 298.15 K (kcal/mol): -1834.4503979651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.118678474
Atomization free energy at 298.15 K (kcal/mol): -1694.384741584