Molecule SMILES: CC1(CN1)C1=NON=N1
Rotational constants A, B, C (GHz): 3.73776, 1.27898, 1.06695
Dipole moment mu (Debye): 3.8239
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1100.4781
Zero-point vibrational energy (Hartree): 0.112139
Internal energy at 0 K (Hartree): -450.043929
Internal energy at 298.15 K (Hartree): -450.036168
Enthalpy at 298.15 K (Hartree): -450.035224
Free energy at 298.15 K (Hartree): -450.077391
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1415.14574662
Atomization energy at 298.15 K (kcal/mol): -1423.606450467
Atomization enthalpy at 298.15 K (kcal/mol): -1431.9033744651
Atomization free energy at 298.15 K (kcal/mol): -1312.398050469