Molecule SMILES: C1C2OC2C2=C1OC=N2
Rotational constants A, B, C (GHz): 4.06745, 1.61531, 1.25721
Dipole moment mu (Debye): 2.5391
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 929.2386
Zero-point vibrational energy (Hartree): 0.103801
Internal energy at 0 K (Hartree): -436.686863
Internal energy at 298.15 K (Hartree): -436.680865
Enthalpy at 298.15 K (Hartree): -436.679921
Free energy at 298.15 K (Hartree): -436.717246
Heat capacity at 298.15 K (cal/mol K): 23.865
Atomization energy at 0 K (kcal/mol): -1500.9055191231
Atomization energy at 298.15 K (kcal/mol): -1509.5852236111
Atomization enthalpy at 298.15 K (kcal/mol): -1517.289151604
Atomization free energy at 298.15 K (kcal/mol): -1403.579500732