Molecule SMILES: C1CCOC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.41941, 1.68215, 1.17288
Dipole moment mu (Debye): 3.5765
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1084.4106
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -423.060284
Internal energy at 298.15 K (Hartree): -423.052251
Enthalpy at 298.15 K (Hartree): -423.051307
Free energy at 298.15 K (Hartree): -423.093046
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1883.1494889281
Atomization energy at 298.15 K (kcal/mol): -1894.99560383
Atomization enthalpy at 298.15 K (kcal/mol): -1905.664511848
Atomization free energy at 298.15 K (kcal/mol): -1754.197016937