Molecule SMILES: CC1C2CC(C)=C(C)C12
Rotational constants A, B, C (GHz): 2.22044, 1.46955, 1.21591
Dipole moment mu (Debye): 0.1149
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1208.2697
Zero-point vibrational energy (Hartree): 0.205281
Internal energy at 0 K (Hartree): -351.174289
Internal energy at 298.15 K (Hartree): -351.164683
Enthalpy at 298.15 K (Hartree): -351.163739
Free energy at 298.15 K (Hartree): -351.208133
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -2227.355118171
Atomization energy at 298.15 K (kcal/mol): -2241.7696274101
Atomization enthalpy at 298.15 K (kcal/mol): -2254.810519448
Atomization free energy at 298.15 K (kcal/mol): -2072.851734718