Molecule SMILES: C1C2CC3C=CC1C3O2
Rotational constants A, B, C (GHz): 2.86975, 2.07731, 1.76077
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 862.2828
Zero-point vibrational energy (Hartree): 0.164618
Internal energy at 0 K (Hartree): -385.916102
Internal energy at 298.15 K (Hartree): -385.910146
Enthalpy at 298.15 K (Hartree): -385.909201
Free energy at 298.15 K (Hartree): -385.946003
Heat capacity at 298.15 K (cal/mol K): 26.344
Atomization energy at 0 K (kcal/mol): -1929.3498390531
Atomization energy at 298.15 K (kcal/mol): -1942.4999176571
Atomization enthalpy at 298.15 K (kcal/mol): -1953.168198166
Atomization free energy at 298.15 K (kcal/mol): -1798.8580874851