Molecule SMILES: CC1(CC2CC12)C1CC1
Rotational constants A, B, C (GHz): 3.34614, 1.1565, 1.12046
Dipole moment mu (Debye): 0.2374
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1241.7822
Zero-point vibrational energy (Hartree): 0.206161
Internal energy at 0 K (Hartree): -351.112543
Internal energy at 298.15 K (Hartree): -351.103803
Enthalpy at 298.15 K (Hartree): -351.102858
Free energy at 298.15 K (Hartree): -351.145871
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -2188.6089474571
Atomization energy at 298.15 K (kcal/mol): -2203.5668794901
Atomization enthalpy at 298.15 K (kcal/mol): -2216.607144019
Atomization free energy at 298.15 K (kcal/mol): -2033.7817693601