Molecule SMILES: OCCOC1CCC1=O
Rotational constants A, B, C (GHz): 3.58793, 0.85279, 0.72059
Dipole moment mu (Debye): 2.5606
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1554.2389
Zero-point vibrational energy (Hartree): 0.157306
Internal energy at 0 K (Hartree): -460.151752
Internal energy at 298.15 K (Hartree): -460.142258
Enthalpy at 298.15 K (Hartree): -460.141314
Free energy at 298.15 K (Hartree): -460.187429
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1803.8706293771
Atomization energy at 298.15 K (kcal/mol): -1814.7993261211
Atomization enthalpy at 298.15 K (kcal/mol): -1825.468234139
Atomization free energy at 298.15 K (kcal/mol): -1676.491322449