Molecule SMILES: OCCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.72274, 0.68151, 0.60653
Dipole moment mu (Debye): 2.986
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1802.8301
Zero-point vibrational energy (Hartree): 0.15633
Internal energy at 0 K (Hartree): -460.147129
Internal energy at 298.15 K (Hartree): -460.137029
Enthalpy at 298.15 K (Hartree): -460.136084
Free energy at 298.15 K (Hartree): -460.183847
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -1800.9696552701
Atomization energy at 298.15 K (kcal/mol): -1811.51808156
Atomization enthalpy at 298.15 K (kcal/mol): -1822.186362069
Atomization free energy at 298.15 K (kcal/mol): -1674.2435852111