Molecule SMILES: OCCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.03301, 0.61621, 0.58137
Dipole moment mu (Debye): 4.8009
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1866.9826
Zero-point vibrational energy (Hartree): 0.158071
Internal energy at 0 K (Hartree): -460.188701
Internal energy at 298.15 K (Hartree): -460.179188
Enthalpy at 298.15 K (Hartree): -460.178244
Free energy at 298.15 K (Hartree): -460.224406
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1827.0564594181
Atomization energy at 298.15 K (kcal/mol): -1837.9732334911
Atomization enthalpy at 298.15 K (kcal/mol): -1848.6421415091
Atomization free energy at 298.15 K (kcal/mol): -1699.694722742