Molecule SMILES: CC1C2CC1C(C)(C)C2
Rotational constants A, B, C (GHz): 2.77105, 1.34639, 1.21768
Dipole moment mu (Debye): 0.1164
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3655
Electronic spatial extent r2 (Bohr^2): 1214.4368
Zero-point vibrational energy (Hartree): 0.230122
Internal energy at 0 K (Hartree): -352.356532
Internal energy at 298.15 K (Hartree): -352.347468
Enthalpy at 298.15 K (Hartree): -352.346524
Free energy at 298.15 K (Hartree): -352.389227
Heat capacity at 298.15 K (cal/mol K): 37.177
Atomization energy at 0 K (kcal/mol): -2341.3716209441
Atomization energy at 298.15 K (kcal/mol): -2357.9033455491
Atomization enthalpy at 298.15 K (kcal/mol): -2372.130229597
Atomization free energy at 298.15 K (kcal/mol): -2172.7762678781