Molecule SMILES: O=CNC1CNC1C#N
Rotational constants A, B, C (GHz): 2.29009, 1.30518, 0.92959
Dipole moment mu (Debye): 4.3193
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1230.6825
Zero-point vibrational energy (Hartree): 0.125295
Internal energy at 0 K (Hartree): -434.073266
Internal energy at 298.15 K (Hartree): -434.064609
Enthalpy at 298.15 K (Hartree): -434.063665
Free energy at 298.15 K (Hartree): -434.108103
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1582.159149497
Atomization energy at 298.15 K (kcal/mol): -1590.946785533
Atomization enthalpy at 298.15 K (kcal/mol): -1599.836705536
Atomization free energy at 298.15 K (kcal/mol): -1473.8969042541