Molecule SMILES: CC1CC2(C1)CCC=C2
Rotational constants A, B, C (GHz): 4.22356, 0.99356, 0.94536
Dipole moment mu (Debye): 0.1965
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1377.0984
Zero-point vibrational energy (Hartree): 0.206955
Internal energy at 0 K (Hartree): -351.166165
Internal energy at 298.15 K (Hartree): -351.157483
Enthalpy at 298.15 K (Hartree): -351.156539
Free energy at 298.15 K (Hartree): -351.199507
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -2222.257235055
Atomization energy at 298.15 K (kcal/mol): -2237.2515626101
Atomization enthalpy at 298.15 K (kcal/mol): -2250.292454648
Atomization free energy at 298.15 K (kcal/mol): -2067.438842084