Molecule SMILES: CC1OC2CN3C2C13C
Rotational constants A, B, C (GHz): 2.22318, 2.09585, 1.48255
Dipole moment mu (Debye): 0.6851
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 985.2366
Zero-point vibrational energy (Hartree): 0.171589
Internal energy at 0 K (Hartree): -403.109211
Internal energy at 298.15 K (Hartree): -403.101284
Enthalpy at 298.15 K (Hartree): -403.10034
Free energy at 298.15 K (Hartree): -403.141052
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1901.5806832761
Atomization energy at 298.15 K (kcal/mol): -1914.381866876
Atomization enthalpy at 298.15 K (kcal/mol): -1925.643770899
Atomization free energy at 298.15 K (kcal/mol): -1765.312711363