Molecule SMILES: CC1OCC2OC=NC12
Rotational constants A, B, C (GHz): 2.72265, 1.82431, 1.31428
Dipole moment mu (Debye): 1.782
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 987.8137
Zero-point vibrational energy (Hartree): 0.150125
Internal energy at 0 K (Hartree): -439.112371
Internal energy at 298.15 K (Hartree): -439.105038
Enthalpy at 298.15 K (Hartree): -439.104094
Free energy at 298.15 K (Hartree): -439.1442
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1767.2303788671
Atomization energy at 298.15 K (kcal/mol): -1778.6265698161
Atomization enthalpy at 298.15 K (kcal/mol): -1788.702481829
Atomization free energy at 298.15 K (kcal/mol): -1644.069814946