Molecule SMILES: CC1C(=O)C=CC11CO1
Rotational constants A, B, C (GHz): 2.89488, 1.50282, 1.09466
Dipole moment mu (Debye): 2.676
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1088.6951
Zero-point vibrational energy (Hartree): 0.135491
Internal energy at 0 K (Hartree): -421.84251
Internal energy at 298.15 K (Hartree): -421.834519
Enthalpy at 298.15 K (Hartree): -421.833574
Free energy at 298.15 K (Hartree): -421.875165
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1746.8369638761
Atomization energy at 298.15 K (kcal/mol): -1756.932328668
Atomization enthalpy at 298.15 K (kcal/mol): -1766.414617167
Atomization free energy at 298.15 K (kcal/mol): -1631.188310194