Molecule SMILES: C1CC2=C(O1)ON=N2
Rotational constants A, B, C (GHz): 3.63141, 1.92692, 1.28281
Dipole moment mu (Debye): 4.8425
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 861.4272
Zero-point vibrational energy (Hartree): 0.084602
Internal energy at 0 K (Hartree): -414.673324
Internal energy at 298.15 K (Hartree): -414.666497
Enthalpy at 298.15 K (Hartree): -414.665552
Free energy at 298.15 K (Hartree): -414.705013
Heat capacity at 298.15 K (cal/mol K): 23.594
Atomization energy at 0 K (kcal/mol): -1247.653554376
Atomization energy at 298.15 K (kcal/mol): -1254.034693397
Atomization enthalpy at 298.15 K (kcal/mol): -1260.5526293801
Atomization free energy at 298.15 K (kcal/mol): -1166.651555111