Molecule SMILES: C1C2OC2C2=C1ON=N2
Rotational constants A, B, C (GHz): 2.72029, 1.62278, 1.09173
Dipole moment mu (Debye): 3.3195
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1021.6394
Zero-point vibrational energy (Hartree): 0.088965
Internal energy at 0 K (Hartree): -452.727803
Internal energy at 298.15 K (Hartree): -452.720634
Enthalpy at 298.15 K (Hartree): -452.71969
Free energy at 298.15 K (Hartree): -452.759877
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1377.9915662391
Atomization energy at 298.15 K (kcal/mol): -1385.0472774351
Atomization enthalpy at 298.15 K (kcal/mol): -1392.158209423
Atomization free energy at 298.15 K (kcal/mol): -1288.104039534