Molecule SMILES: OCC1(O)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.90221, 0.83758, 0.79218
Dipole moment mu (Debye): 4.01
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1458.0167
Zero-point vibrational energy (Hartree): 0.157011
Internal energy at 0 K (Hartree): -460.156052
Internal energy at 298.15 K (Hartree): -460.146576
Enthalpy at 298.15 K (Hartree): -460.145632
Free energy at 298.15 K (Hartree): -460.19072
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1806.5689180771
Atomization energy at 298.15 K (kcal/mol): -1817.508909983
Atomization enthalpy at 298.15 K (kcal/mol): -1828.177818001
Atomization free energy at 298.15 K (kcal/mol): -1678.556454568