Molecule SMILES: OCC1CC(CO)C=C1
Rotational constants A, B, C (GHz): 4.69556, 0.7636, 0.70516
Dipole moment mu (Debye): 2.6353
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1617.7661
Zero-point vibrational energy (Hartree): 0.182359
Internal energy at 0 K (Hartree): -424.225443
Internal energy at 298.15 K (Hartree): -424.215771
Enthalpy at 298.15 K (Hartree): -424.214827
Free energy at 298.15 K (Hartree): -424.260511
Heat capacity at 298.15 K (cal/mol K): 35.49
Atomization energy at 0 K (kcal/mol): -1986.4456279451
Atomization energy at 298.15 K (kcal/mol): -1999.0403610841
Atomization enthalpy at 298.15 K (kcal/mol): -2010.895261112
Atomization free energy at 298.15 K (kcal/mol): -1845.569229936