Molecule SMILES: OCC1OCCCC1=O
Rotational constants A, B, C (GHz): 2.43225, 1.4003, 0.93986
Dipole moment mu (Debye): 3.9213
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1237.8988
Zero-point vibrational energy (Hartree): 0.159614
Internal energy at 0 K (Hartree): -460.181802
Internal energy at 298.15 K (Hartree): -460.173124
Enthalpy at 298.15 K (Hartree): -460.17218
Free energy at 298.15 K (Hartree): -460.215506
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1822.7272748271
Atomization energy at 298.15 K (kcal/mol): -1834.168018915
Atomization enthalpy at 298.15 K (kcal/mol): -1844.836926933
Atomization free energy at 298.15 K (kcal/mol): -1694.109892642