Molecule SMILES: CC1C2C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.75683, 1.78689, 1.60113
Dipole moment mu (Debye): 0.44
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 970.0464
Zero-point vibrational energy (Hartree): 0.186501
Internal energy at 0 K (Hartree): -349.978313
Internal energy at 298.15 K (Hartree): -349.971312
Enthalpy at 298.15 K (Hartree): -349.970368
Free energy at 298.15 K (Hartree): -350.009094
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -2104.7210343011
Atomization energy at 298.15 K (kcal/mol): -2118.9930989971
Atomization enthalpy at 298.15 K (kcal/mol): -2130.847999025
Atomization free energy at 298.15 K (kcal/mol): -1961.6665525531