Molecule SMILES: CC12C3C4CC1C4C23C
Rotational constants A, B, C (GHz): 2.61002, 1.87409, 1.4172
Dipole moment mu (Debye): 0.3201
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1021.2251
Zero-point vibrational energy (Hartree): 0.182952
Internal energy at 0 K (Hartree): -349.896545
Internal energy at 298.15 K (Hartree): -349.888658
Enthalpy at 298.15 K (Hartree): -349.887714
Free energy at 298.15 K (Hartree): -349.928304
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -2053.410878389
Atomization energy at 298.15 K (kcal/mol): -2067.1269701111
Atomization enthalpy at 298.15 K (kcal/mol): -2078.981870139
Atomization free energy at 298.15 K (kcal/mol): -1910.9701004431