Molecule SMILES: CC12CC1C(C)(C)C=C2
Rotational constants A, B, C (GHz): 2.81705, 1.31908, 1.2559
Dipole moment mu (Debye): 0.1918
Isotropic polarizability alpha (Bohr^3): 91.02
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1187.5318
Zero-point vibrational energy (Hartree): 0.204962
Internal energy at 0 K (Hartree): -351.167314
Internal energy at 298.15 K (Hartree): -351.158027
Enthalpy at 298.15 K (Hartree): -351.157082
Free energy at 298.15 K (Hartree): -351.200281
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -2222.978242896
Atomization energy at 298.15 K (kcal/mol): -2237.5929275061
Atomization enthalpy at 298.15 K (kcal/mol): -2250.633192035
Atomization free energy at 298.15 K (kcal/mol): -2067.9245340501