Molecule SMILES: OC1CC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.41173, 1.52308, 1.42334
Dipole moment mu (Debye): 1.2013
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 984.0353
Zero-point vibrational energy (Hartree): 0.160117
Internal energy at 0 K (Hartree): -385.774032
Internal energy at 298.15 K (Hartree): -385.766906
Enthalpy at 298.15 K (Hartree): -385.765962
Free energy at 298.15 K (Hartree): -385.804971
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1840.199635423
Atomization energy at 298.15 K (kcal/mol): -1852.6155284971
Atomization enthalpy at 298.15 K (kcal/mol): -1863.284436515
Atomization free energy at 298.15 K (kcal/mol): -1710.3592381971