Molecule SMILES: OCC1(CC=O)CC1O
Rotational constants A, B, C (GHz): 2.4881, 1.04707, 0.93432
Dipole moment mu (Debye): 3.0827
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1324.7227
Zero-point vibrational energy (Hartree): 0.156666
Internal energy at 0 K (Hartree): -460.1427
Internal energy at 298.15 K (Hartree): -460.132976
Enthalpy at 298.15 K (Hartree): -460.132032
Free energy at 298.15 K (Hartree): -460.177912
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1798.1904179091
Atomization energy at 298.15 K (kcal/mol): -1808.974787583
Atomization enthalpy at 298.15 K (kcal/mol): -1819.643695601
Atomization free energy at 298.15 K (kcal/mol): -1670.5193192961