Molecule SMILES: OCC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.70281, 0.79345, 0.73219
Dipole moment mu (Debye): 3.2894
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1527.8744
Zero-point vibrational energy (Hartree): 0.1585
Internal energy at 0 K (Hartree): -423.03971
Internal energy at 298.15 K (Hartree): -423.030552
Enthalpy at 298.15 K (Hartree): -423.029608
Free energy at 298.15 K (Hartree): -423.074779
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1870.2391187621
Atomization energy at 298.15 K (kcal/mol): -1881.3792860391
Atomization enthalpy at 298.15 K (kcal/mol): -1892.048194057
Atomization free energy at 298.15 K (kcal/mol): -1742.734310034