Molecule SMILES: CC1CC2(C)CCC2=C1
Rotational constants A, B, C (GHz): 2.89012, 1.31652, 1.12017
Dipole moment mu (Debye): 0.3543
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1231.7541
Zero-point vibrational energy (Hartree): 0.20624
Internal energy at 0 K (Hartree): -351.151095
Internal energy at 298.15 K (Hartree): -351.142269
Enthalpy at 298.15 K (Hartree): -351.141325
Free energy at 298.15 K (Hartree): -351.183958
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -2212.800674425
Atomization energy at 298.15 K (kcal/mol): -2227.7046406841
Atomization enthalpy at 298.15 K (kcal/mol): -2240.745532722
Atomization free energy at 298.15 K (kcal/mol): -2057.6817046431