Molecule SMILES: CCCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.93476, 0.95587, 0.91301
Dipole moment mu (Debye): 0.1801
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1426.1032
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -351.130936
Internal energy at 298.15 K (Hartree): -351.122238
Enthalpy at 298.15 K (Hartree): -351.121294
Free energy at 298.15 K (Hartree): -351.164488
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -2200.1507204941
Atomization energy at 298.15 K (kcal/mol): -2215.1350079051
Atomization enthalpy at 298.15 K (kcal/mol): -2228.175899943
Atomization free energy at 298.15 K (kcal/mol): -2045.4641044131