Molecule SMILES: CC1CC2CC2C(C)=C1
Rotational constants A, B, C (GHz): 2.28164, 1.50379, 0.99548
Dipole moment mu (Debye): 0.295
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1287.4093
Zero-point vibrational energy (Hartree): 0.206816
Internal energy at 0 K (Hartree): -351.170848
Internal energy at 298.15 K (Hartree): -351.161878
Enthalpy at 298.15 K (Hartree): -351.160934
Free energy at 298.15 K (Hartree): -351.204078
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -2225.195859702
Atomization energy at 298.15 K (kcal/mol): -2240.0094646651
Atomization enthalpy at 298.15 K (kcal/mol): -2253.050356703
Atomization free energy at 298.15 K (kcal/mol): -2070.307185723