Molecule SMILES: CC1COC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.01898, 1.26247, 0.94974
Dipole moment mu (Debye): 5.1167
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1245.9897
Zero-point vibrational energy (Hartree): 0.160248
Internal energy at 0 K (Hartree): -423.07095
Internal energy at 298.15 K (Hartree): -423.062547
Enthalpy at 298.15 K (Hartree): -423.061602
Free energy at 298.15 K (Hartree): -423.104095
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1889.842499922
Atomization energy at 298.15 K (kcal/mol): -1901.456436494
Atomization enthalpy at 298.15 K (kcal/mol): -1912.124717003
Atomization free energy at 298.15 K (kcal/mol): -1761.130363878