Molecule SMILES: CC1C=C2CC3(C)C1C23
Rotational constants A, B, C (GHz): 2.87641, 1.524, 1.28747
Dipole moment mu (Debye): 1.1107
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1097.312
Zero-point vibrational energy (Hartree): 0.182135
Internal energy at 0 K (Hartree): -349.862835
Internal energy at 298.15 K (Hartree): -349.854627
Enthalpy at 298.15 K (Hartree): -349.853683
Free energy at 298.15 K (Hartree): -349.89496
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2032.2575499991
Atomization energy at 298.15 K (kcal/mol): -2045.7722113321
Atomization enthalpy at 298.15 K (kcal/mol): -2057.62711136
Atomization free energy at 298.15 K (kcal/mol): -1890.0464403471