Molecule SMILES: O=CC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.61566, 1.67594, 1.55609
Dipole moment mu (Debye): 1.2899
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 937.3548
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -421.813628
Internal energy at 298.15 K (Hartree): -421.806311
Enthalpy at 298.15 K (Hartree): -421.805367
Free energy at 298.15 K (Hartree): -421.845563
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1728.7132489381
Atomization energy at 298.15 K (kcal/mol): -1739.2315547961
Atomization enthalpy at 298.15 K (kcal/mol): -1748.714470804
Atomization free energy at 298.15 K (kcal/mol): -1612.6127887761