Molecule SMILES: CC1CC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.83047, 1.02489, 0.94597
Dipole moment mu (Debye): 0.2481
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1374.1406
Zero-point vibrational energy (Hartree): 0.206127
Internal energy at 0 K (Hartree): -351.117987
Internal energy at 298.15 K (Hartree): -351.109069
Enthalpy at 298.15 K (Hartree): -351.108125
Free energy at 298.15 K (Hartree): -351.151645
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2192.0251064531
Atomization energy at 298.15 K (kcal/mol): -2206.8713418841
Atomization enthalpy at 298.15 K (kcal/mol): -2219.912233922
Atomization free energy at 298.15 K (kcal/mol): -2037.405006326