Molecule SMILES: CN1CC1C1C2COC12
Rotational constants A, B, C (GHz): 3.50834, 1.12217, 1.03585
Dipole moment mu (Debye): 2.3469
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1235.8378
Zero-point vibrational energy (Hartree): 0.170965
Internal energy at 0 K (Hartree): -403.059009
Internal energy at 298.15 K (Hartree): -403.050665
Enthalpy at 298.15 K (Hartree): -403.049721
Free energy at 298.15 K (Hartree): -403.092542
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1870.078476458
Atomization energy at 298.15 K (kcal/mol): -1882.617988805
Atomization enthalpy at 298.15 K (kcal/mol): -1893.879892828
Atomization free energy at 298.15 K (kcal/mol): -1734.872249773