Molecule SMILES: OC1CC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 2.85946, 1.46987, 1.17712
Dipole moment mu (Debye): 1.3156
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1115.2432
Zero-point vibrational energy (Hartree): 0.185184
Internal energy at 0 K (Hartree): -387.079914
Internal energy at 298.15 K (Hartree): -387.072084
Enthalpy at 298.15 K (Hartree): -387.071139
Free energy at 298.15 K (Hartree): -387.111816
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -2031.800723447
Atomization energy at 298.15 K (kcal/mol): -2045.551955673
Atomization enthalpy at 298.15 K (kcal/mol): -2057.406228192
Atomization free energy at 298.15 K (kcal/mol): -1889.193655616