Molecule SMILES: CCOC12CC1CC2
Rotational constants A, B, C (GHz): 5.19066, 1.19489, 1.10792
Dipole moment mu (Debye): 0.812
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1164.3412
Zero-point vibrational energy (Hartree): 0.176417
Internal energy at 0 K (Hartree): -348.970338
Internal energy at 298.15 K (Hartree): -348.961992
Enthalpy at 298.15 K (Hartree): -348.961048
Free energy at 298.15 K (Hartree): -349.003521
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1866.8888482111
Atomization energy at 298.15 K (kcal/mol): -1879.42710554
Atomization enthalpy at 298.15 K (kcal/mol): -1890.689637072
Atomization free energy at 298.15 K (kcal/mol): -1734.212737814