Molecule SMILES: C1OC2COC=NCC12
Rotational constants A, B, C (GHz): 3.08077, 1.56231, 1.13601
Dipole moment mu (Debye): 0.7996
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1053.4364
Zero-point vibrational energy (Hartree): 0.150639
Internal energy at 0 K (Hartree): -439.064231
Internal energy at 298.15 K (Hartree): -439.056893
Enthalpy at 298.15 K (Hartree): -439.055949
Free energy at 298.15 K (Hartree): -439.09628
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1737.0220956071
Atomization energy at 298.15 K (kcal/mol): -1748.415149011
Atomization enthalpy at 298.15 K (kcal/mol): -1758.491061024
Atomization free energy at 298.15 K (kcal/mol): -1613.999583666