Molecule SMILES: C1CC(O1)C1=NON=N1
Rotational constants A, B, C (GHz): 4.87331, 1.09076, 1.00159
Dipole moment mu (Debye): 3.341
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1146.8424
Zero-point vibrational energy (Hartree): 0.101098
Internal energy at 0 K (Hartree): -469.920471
Internal energy at 298.15 K (Hartree): -469.913199
Enthalpy at 298.15 K (Hartree): -469.912255
Free energy at 298.15 K (Hartree): -469.953994
Heat capacity at 298.15 K (cal/mol K): 25.385
Atomization energy at 0 K (kcal/mol): -1349.9456789931
Atomization energy at 298.15 K (kcal/mol): -1357.824681997
Atomization enthalpy at 298.15 K (kcal/mol): -1365.52860999
Atomization free energy at 298.15 K (kcal/mol): -1253.973825024