Molecule SMILES: CC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.72757, 2.38675, 1.83049
Dipole moment mu (Debye): 0.3732
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 787.0143
Zero-point vibrational energy (Hartree): 0.155489
Internal energy at 0 K (Hartree): -310.644202
Internal energy at 298.15 K (Hartree): -310.637765
Enthalpy at 298.15 K (Hartree): -310.636821
Free energy at 298.15 K (Hartree): -310.674154
Heat capacity at 298.15 K (cal/mol K): 26.963
Atomization energy at 0 K (kcal/mol): -1799.254045664
Atomization energy at 298.15 K (kcal/mol): -1811.2137396951
Atomization enthalpy at 298.15 K (kcal/mol): -1821.290279217
Atomization free energy at 298.15 K (kcal/mol): -1678.177439132