Molecule SMILES: OC1C2CC=CC(=O)C12
Rotational constants A, B, C (GHz): 2.30816, 1.74248, 1.38487
Dipole moment mu (Debye): 3.7963
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 991.0513
Zero-point vibrational energy (Hartree): 0.137073
Internal energy at 0 K (Hartree): -421.841658
Internal energy at 298.15 K (Hartree): -421.833995
Enthalpy at 298.15 K (Hartree): -421.833051
Free energy at 298.15 K (Hartree): -421.873697
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1746.3023262081
Atomization energy at 298.15 K (kcal/mol): -1756.6035139521
Atomization enthalpy at 298.15 K (kcal/mol): -1766.08642996
Atomization free energy at 298.15 K (kcal/mol): -1630.2671269821