Molecule SMILES: CC1CC2COC12C
Rotational constants A, B, C (GHz): 2.62475, 2.16354, 1.79143
Dipole moment mu (Debye): 1.5883
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 888.6096
Zero-point vibrational energy (Hartree): 0.176641
Internal energy at 0 K (Hartree): -348.984574
Internal energy at 298.15 K (Hartree): -348.976488
Enthalpy at 298.15 K (Hartree): -348.975544
Free energy at 298.15 K (Hartree): -349.016698
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1875.8220663351
Atomization energy at 298.15 K (kcal/mol): -1888.5234760041
Atomization enthalpy at 298.15 K (kcal/mol): -1899.786007536
Atomization free energy at 298.15 K (kcal/mol): -1742.4814239071