Molecule SMILES: OC12CC3C=CC(C1)C23
Rotational constants A, B, C (GHz): 3.22769, 1.73561, 1.39179
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 959.8704
Zero-point vibrational energy (Hartree): 0.16125
Internal energy at 0 K (Hartree): -385.874208
Internal energy at 298.15 K (Hartree): -385.867155
Enthalpy at 298.15 K (Hartree): -385.86621
Free energy at 298.15 K (Hartree): -385.905114
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1903.0609770071
Atomization energy at 298.15 K (kcal/mol): -1915.5226782381
Atomization enthalpy at 298.15 K (kcal/mol): -1926.190958747
Atomization free energy at 298.15 K (kcal/mol): -1773.1998719841