Molecule SMILES: O=CC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.86778, 1.10963, 0.93943
Dipole moment mu (Debye): 1.9971
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1213.8589
Zero-point vibrational energy (Hartree): 0.136079
Internal energy at 0 K (Hartree): -421.820579
Internal energy at 298.15 K (Hartree): -421.812687
Enthalpy at 298.15 K (Hartree): -421.811743
Free energy at 298.15 K (Hartree): -421.85454
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1733.0750639971
Atomization energy at 298.15 K (kcal/mol): -1743.23255218
Atomization enthalpy at 298.15 K (kcal/mol): -1752.715468188
Atomization free energy at 298.15 K (kcal/mol): -1618.245937069