Molecule SMILES: CC1CC(C)=C2CCC12
Rotational constants A, B, C (GHz): 1.98489, 1.78076, 1.12184
Dipole moment mu (Debye): 0.1576
Isotropic polarizability alpha (Bohr^3): 93.39
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1208.4817
Zero-point vibrational energy (Hartree): 0.206508
Internal energy at 0 K (Hartree): -351.15408
Internal energy at 298.15 K (Hartree): -351.145142
Enthalpy at 298.15 K (Hartree): -351.144198
Free energy at 298.15 K (Hartree): -351.187298
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2214.6737887901
Atomization energy at 298.15 K (kcal/mol): -2229.5074740411
Atomization enthalpy at 298.15 K (kcal/mol): -2242.548366079
Atomization free energy at 298.15 K (kcal/mol): -2059.7775847031