Molecule SMILES: CCC1=CCC2(C)CC12
Rotational constants A, B, C (GHz): 3.05965, 1.08814, 0.98896
Dipole moment mu (Debye): 0.1991
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1369.0875
Zero-point vibrational energy (Hartree): 0.205922
Internal energy at 0 K (Hartree): -351.170644
Internal energy at 298.15 K (Hartree): -351.161355
Enthalpy at 298.15 K (Hartree): -351.160411
Free energy at 298.15 K (Hartree): -351.204526
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -2225.067847866
Atomization energy at 298.15 K (kcal/mol): -2239.6812774581
Atomization enthalpy at 298.15 K (kcal/mol): -2252.722169496
Atomization free energy at 298.15 K (kcal/mol): -2070.588309755