Molecule SMILES: CC1CC2=CC3CC3C12
Rotational constants A, B, C (GHz): 2.85757, 1.61791, 1.3142
Dipole moment mu (Debye): 0.4887
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1058.7806
Zero-point vibrational energy (Hartree): 0.184611
Internal energy at 0 K (Hartree): -349.924113
Internal energy at 298.15 K (Hartree): -349.916488
Enthalpy at 298.15 K (Hartree): -349.915543
Free energy at 298.15 K (Hartree): -349.955791
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -2070.710046501
Atomization energy at 298.15 K (kcal/mol): -2084.5905455811
Atomization enthalpy at 298.15 K (kcal/mol): -2096.4448181
Atomization free energy at 298.15 K (kcal/mol): -1928.218440326