Molecule SMILES: OCC1CC1(O)CC=O
Rotational constants A, B, C (GHz): 4.49921, 0.81009, 0.77987
Dipole moment mu (Debye): 1.8864
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1485.7161
Zero-point vibrational energy (Hartree): 0.1562
Internal energy at 0 K (Hartree): -460.148709
Internal energy at 298.15 K (Hartree): -460.138873
Enthalpy at 298.15 K (Hartree): -460.137929
Free energy at 298.15 K (Hartree): -460.183876
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -1801.9611194901
Atomization energy at 298.15 K (kcal/mol): -1812.675208156
Atomization enthalpy at 298.15 K (kcal/mol): -1823.344116174
Atomization free energy at 298.15 K (kcal/mol): -1674.261782972