Molecule SMILES: CC12OCC1C2OC=N
Rotational constants A, B, C (GHz): 3.55243, 1.06657, 0.96563
Dipole moment mu (Debye): 4.5774
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1274.6571
Zero-point vibrational energy (Hartree): 0.146067
Internal energy at 0 K (Hartree): -439.033092
Internal energy at 298.15 K (Hartree): -439.024244
Enthalpy at 298.15 K (Hartree): -439.0233
Free energy at 298.15 K (Hartree): -439.067263
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1717.4820928561
Atomization energy at 298.15 K (kcal/mol): -1727.9276076701
Atomization enthalpy at 298.15 K (kcal/mol): -1738.003519683
Atomization free energy at 298.15 K (kcal/mol): -1595.7911550131