Molecule SMILES: O=C1OC2COC=NC12
Rotational constants A, B, C (GHz): 3.08458, 1.66915, 1.32792
Dipole moment mu (Debye): 4.5845
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 928.6008
Zero-point vibrational energy (Hartree): 0.103141
Internal energy at 0 K (Hartree): -473.850255
Internal energy at 298.15 K (Hartree): -473.843512
Enthalpy at 298.15 K (Hartree): -473.842568
Free energy at 298.15 K (Hartree): -473.881904
Heat capacity at 298.15 K (cal/mol K): 25.037
Atomization energy at 0 K (kcal/mol): -1466.7596168881
Atomization energy at 298.15 K (kcal/mol): -1474.9711996621
Atomization enthalpy at 298.15 K (kcal/mol): -1482.675127655
Atomization free energy at 298.15 K (kcal/mol): -1369.972001219