Molecule SMILES: C1OCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.54787, 1.89804, 1.26236
Dipole moment mu (Debye): 2.5649
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 870.0836
Zero-point vibrational energy (Hartree): 0.083722
Internal energy at 0 K (Hartree): -414.646368
Internal energy at 298.15 K (Hartree): -414.639451
Enthalpy at 298.15 K (Hartree): -414.638507
Free energy at 298.15 K (Hartree): -414.678048
Heat capacity at 298.15 K (cal/mol K): 23.95
Atomization energy at 0 K (kcal/mol): -1230.7384217721
Atomization energy at 298.15 K (kcal/mol): -1237.0630849831
Atomization enthalpy at 298.15 K (kcal/mol): -1243.581648475
Atomization free energy at 298.15 K (kcal/mol): -1149.7307749261