Molecule SMILES: OC12CCC=C3CC1C23
Rotational constants A, B, C (GHz): 2.45517, 2.10034, 1.34686
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 973.9563
Zero-point vibrational energy (Hartree): 0.160491
Internal energy at 0 K (Hartree): -385.822621
Internal energy at 298.15 K (Hartree): -385.815393
Enthalpy at 298.15 K (Hartree): -385.814449
Free energy at 298.15 K (Hartree): -385.853579
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1870.6896702241
Atomization energy at 298.15 K (kcal/mol): -1883.04155738
Atomization enthalpy at 298.15 K (kcal/mol): -1893.710465398
Atomization free energy at 298.15 K (kcal/mol): -1740.861195669