Molecule SMILES: CC12C3CC11COC2C31
Rotational constants A, B, C (GHz): 2.59694, 2.04737, 1.72168
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 899.5433
Zero-point vibrational energy (Hartree): 0.160734
Internal energy at 0 K (Hartree): -385.802514
Internal energy at 298.15 K (Hartree): -385.795596
Enthalpy at 298.15 K (Hartree): -385.794652
Free energy at 298.15 K (Hartree): -385.833319
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1858.072346761
Atomization energy at 298.15 K (kcal/mol): -1870.6187617071
Atomization enthalpy at 298.15 K (kcal/mol): -1881.287669725
Atomization free energy at 298.15 K (kcal/mol): -1728.1478633291