Molecule SMILES: CC12CC3(C1)CCCC23
Rotational constants A, B, C (GHz): 3.20202, 1.43376, 1.21939
Dipole moment mu (Debye): 0.1484
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3459
Electronic spatial extent r2 (Bohr^2): 1141.771
Zero-point vibrational energy (Hartree): 0.208112
Internal energy at 0 K (Hartree): -351.11114
Internal energy at 298.15 K (Hartree): -351.103116
Enthalpy at 298.15 K (Hartree): -351.102172
Free energy at 298.15 K (Hartree): -351.143344
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -2187.72855233
Atomization energy at 298.15 K (kcal/mol): -2203.1357808071
Atomization enthalpy at 298.15 K (kcal/mol): -2216.176672845
Atomization free energy at 298.15 K (kcal/mol): -2032.1960541171