Molecule SMILES: OCC1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.66323, 1.16653, 0.9574
Dipole moment mu (Debye): 3.3576
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1261.0536
Zero-point vibrational energy (Hartree): 0.157874
Internal energy at 0 K (Hartree): -460.149828
Internal energy at 298.15 K (Hartree): -460.140468
Enthalpy at 298.15 K (Hartree): -460.139524
Free energy at 298.15 K (Hartree): -460.18432
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1802.6633020611
Atomization energy at 298.15 K (kcal/mol): -1813.6760850111
Atomization enthalpy at 298.15 K (kcal/mol): -1824.344993029
Atomization free energy at 298.15 K (kcal/mol): -1674.540396968