Molecule SMILES: CC1COC2COC2=N1
Rotational constants A, B, C (GHz): 3.43949, 1.39401, 1.06854
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1128.2734
Zero-point vibrational energy (Hartree): 0.148698
Internal energy at 0 K (Hartree): -439.068183
Internal energy at 298.15 K (Hartree): -439.060361
Enthalpy at 298.15 K (Hartree): -439.059417
Free energy at 298.15 K (Hartree): -439.100543
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1739.502011175
Atomization energy at 298.15 K (kcal/mol): -1750.591350223
Atomization enthalpy at 298.15 K (kcal/mol): -1760.667262236
Atomization free energy at 298.15 K (kcal/mol): -1616.674654533