Molecule SMILES: OC1C2CC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.66026, 1.58514, 1.42244
Dipole moment mu (Debye): 4.5855
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 982.0634
Zero-point vibrational energy (Hartree): 0.136955
Internal energy at 0 K (Hartree): -421.843416
Internal energy at 298.15 K (Hartree): -421.835756
Enthalpy at 298.15 K (Hartree): -421.834811
Free energy at 298.15 K (Hartree): -421.875487
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1747.40548703
Atomization energy at 298.15 K (kcal/mol): -1757.7085573011
Atomization enthalpy at 298.15 K (kcal/mol): -1767.1908458
Atomization free energy at 298.15 K (kcal/mol): -1631.3903680921