Molecule SMILES: CC12C=CC3C1C2C3O
Rotational constants A, B, C (GHz): 3.06338, 1.6032, 1.24168
Dipole moment mu (Debye): 0.9801
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1044.9346
Zero-point vibrational energy (Hartree): 0.159742
Internal energy at 0 K (Hartree): -385.858039
Internal energy at 298.15 K (Hartree): -385.850364
Enthalpy at 298.15 K (Hartree): -385.84942
Free energy at 298.15 K (Hartree): -385.889547
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1892.9147839861
Atomization energy at 298.15 K (kcal/mol): -1904.9861746191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.655082637
Atomization free energy at 298.15 K (kcal/mol): -1763.4314393811