Molecule SMILES: CCCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.69635, 1.01108, 0.91283
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1375.6676
Zero-point vibrational energy (Hartree): 0.181782
Internal energy at 0 K (Hartree): -387.003842
Internal energy at 298.15 K (Hartree): -386.99533
Enthalpy at 298.15 K (Hartree): -386.994386
Free energy at 298.15 K (Hartree): -387.037538
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1984.0648587991
Atomization energy at 298.15 K (kcal/mol): -1997.3881298871
Atomization enthalpy at 298.15 K (kcal/mol): -2009.243029915
Atomization free energy at 298.15 K (kcal/mol): -1842.5835421141