Molecule SMILES: CC12OC3C=CCC1C23
Rotational constants A, B, C (GHz): 3.31302, 1.63437, 1.35413
Dipole moment mu (Debye): 1.6273
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1004.3352
Zero-point vibrational energy (Hartree): 0.160589
Internal energy at 0 K (Hartree): -385.866672
Internal energy at 298.15 K (Hartree): -385.859276
Enthalpy at 298.15 K (Hartree): -385.858332
Free energy at 298.15 K (Hartree): -385.898057
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1898.332069183
Atomization energy at 298.15 K (kcal/mol): -1910.578534827
Atomization enthalpy at 298.15 K (kcal/mol): -1921.247442845
Atomization free energy at 298.15 K (kcal/mol): -1768.771540971