Molecule SMILES: CC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.76497, 1.67841, 1.37769
Dipole moment mu (Debye): 0.1177
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.374
Electronic spatial extent r2 (Bohr^2): 1014.9573
Zero-point vibrational energy (Hartree): 0.20012
Internal energy at 0 K (Hartree): -313.018955
Internal energy at 298.15 K (Hartree): -313.010416
Enthalpy at 298.15 K (Hartree): -313.009472
Free energy at 298.15 K (Hartree): -313.051384
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -2033.729686113
Atomization energy at 298.15 K (kcal/mol): -2047.9245672021
Atomization enthalpy at 298.15 K (kcal/mol): -2060.373090744
Atomization free energy at 298.15 K (kcal/mol): -1887.46549583