Molecule SMILES: CCC12CC1C(C)C2C
Rotational constants A, B, C (GHz): 2.76089, 1.19573, 0.99894
Dipole moment mu (Debye): 0.3143
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1356.8963
Zero-point vibrational energy (Hartree): 0.228132
Internal energy at 0 K (Hartree): -352.343094
Internal energy at 298.15 K (Hartree): -352.332912
Enthalpy at 298.15 K (Hartree): -352.331968
Free energy at 298.15 K (Hartree): -352.377696
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2332.9391550021
Atomization energy at 298.15 K (kcal/mol): -2348.7693245451
Atomization enthalpy at 298.15 K (kcal/mol): -2362.996208593
Atomization free energy at 298.15 K (kcal/mol): -2165.5404615991