Molecule SMILES: CC1=C(N=NO1)C1CN1
Rotational constants A, B, C (GHz): 3.11105, 1.30305, 0.98932
Dipole moment mu (Debye): 3.2481
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1174.4377
Zero-point vibrational energy (Hartree): 0.124511
Internal energy at 0 K (Hartree): -434.026349
Internal energy at 298.15 K (Hartree): -434.018252
Enthalpy at 298.15 K (Hartree): -434.017307
Free energy at 298.15 K (Hartree): -434.059836
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1552.718309744
Atomization energy at 298.15 K (kcal/mol): -1561.85735082
Atomization enthalpy at 298.15 K (kcal/mol): -1570.746643314
Atomization free energy at 298.15 K (kcal/mol): -1443.608927351