Molecule SMILES: C1C2CC3C4COC12C34
Rotational constants A, B, C (GHz): 2.56015, 2.29201, 1.62522
Dipole moment mu (Debye): 1.4599
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 888.0814
Zero-point vibrational energy (Hartree): 0.162712
Internal energy at 0 K (Hartree): -385.854999
Internal energy at 298.15 K (Hartree): -385.848624
Enthalpy at 298.15 K (Hartree): -385.84768
Free energy at 298.15 K (Hartree): -385.885274
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1891.0071566261
Atomization energy at 298.15 K (kcal/mol): -1903.8943089591
Atomization enthalpy at 298.15 K (kcal/mol): -1914.563216977
Atomization free energy at 298.15 K (kcal/mol): -1760.7500934241