Molecule SMILES: CC1OC1C1COC1=N
Rotational constants A, B, C (GHz): 2.81123, 1.35639, 1.05098
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1164.965
Zero-point vibrational energy (Hartree): 0.147145
Internal energy at 0 K (Hartree): -439.060014
Internal energy at 298.15 K (Hartree): -439.051485
Enthalpy at 298.15 K (Hartree): -439.050541
Free energy at 298.15 K (Hartree): -439.093786
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1734.3758901541
Atomization energy at 298.15 K (kcal/mol): -1745.0215803391
Atomization enthalpy at 298.15 K (kcal/mol): -1755.097492352
Atomization free energy at 298.15 K (kcal/mol): -1612.4345762201