Molecule SMILES: CC1(CC=CC(=O)O1)C
Rotational constants A, B, C (GHz): 2.51808, 1.51937, 1.2025
Dipole moment mu (Debye): 4.8437
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1106.3312
Zero-point vibrational energy (Hartree): 0.158567
Internal energy at 0 K (Hartree): -423.086287
Internal energy at 298.15 K (Hartree): -423.077657
Enthalpy at 298.15 K (Hartree): -423.076713
Free energy at 298.15 K (Hartree): -423.119113
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -1899.4666054551
Atomization energy at 298.15 K (kcal/mol): -1910.9380974841
Atomization enthalpy at 298.15 K (kcal/mol): -1921.607005502
Atomization free energy at 298.15 K (kcal/mol): -1770.5542940401