Molecule SMILES: CN1CC12COCOC2
Rotational constants A, B, C (GHz): 3.37888, 1.23249, 1.06404
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1190.4585
Zero-point vibrational energy (Hartree): 0.172041
Internal energy at 0 K (Hartree): -440.246325
Internal energy at 298.15 K (Hartree): -440.238051
Enthalpy at 298.15 K (Hartree): -440.237107
Free energy at 298.15 K (Hartree): -440.278995
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1850.9450995391
Atomization energy at 298.15 K (kcal/mol): -1863.527910007
Atomization enthalpy at 298.15 K (kcal/mol): -1874.78981403
Atomization free energy at 298.15 K (kcal/mol): -1714.941308915