Molecule SMILES: CC12C3CC1C(C)(C)C23
Rotational constants A, B, C (GHz): 2.57211, 1.64234, 1.27978
Dipole moment mu (Debye): 0.4495
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1121.7219
Zero-point vibrational energy (Hartree): 0.205306
Internal energy at 0 K (Hartree): -351.120037
Internal energy at 298.15 K (Hartree): -351.111109
Enthalpy at 298.15 K (Hartree): -351.110165
Free energy at 298.15 K (Hartree): -351.152656
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -2193.3114999031
Atomization energy at 298.15 K (kcal/mol): -2208.1514602441
Atomization enthalpy at 298.15 K (kcal/mol): -2221.192352282
Atomization free energy at 298.15 K (kcal/mol): -2038.039417925