Molecule SMILES: CC1(C)CC=C2CCC12
Rotational constants A, B, C (GHz): 2.61078, 1.48488, 1.23094
Dipole moment mu (Debye): 0.3866
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1157.1818
Zero-point vibrational energy (Hartree): 0.206335
Internal energy at 0 K (Hartree): -351.148562
Internal energy at 298.15 K (Hartree): -351.139901
Enthalpy at 298.15 K (Hartree): -351.138957
Free energy at 298.15 K (Hartree): -351.181106
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -2211.2111941281
Atomization energy at 298.15 K (kcal/mol): -2226.2186993721
Atomization enthalpy at 298.15 K (kcal/mol): -2239.25959141
Atomization free energy at 298.15 K (kcal/mol): -2055.8920489751