Molecule SMILES: CC1CC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.11498, 1.25627, 0.9289
Dipole moment mu (Debye): 4.9706
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1199.0361
Zero-point vibrational energy (Hartree): 0.112293
Internal energy at 0 K (Hartree): -453.969424
Internal energy at 298.15 K (Hartree): -453.961212
Enthalpy at 298.15 K (Hartree): -453.960268
Free energy at 298.15 K (Hartree): -454.002916
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1529.2682984141
Atomization energy at 298.15 K (kcal/mol): -1537.446623211
Atomization enthalpy at 298.15 K (kcal/mol): -1545.7435472091
Atomization free energy at 298.15 K (kcal/mol): -1426.8996176991