Molecule SMILES: CN1C=NC2CC2C1=O
Rotational constants A, B, C (GHz): 2.78043, 1.76266, 1.19606
Dipole moment mu (Debye): 1.4211
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1025.0767
Zero-point vibrational energy (Hartree): 0.138092
Internal energy at 0 K (Hartree): -418.045662
Internal energy at 298.15 K (Hartree): -418.037896
Enthalpy at 298.15 K (Hartree): -418.036952
Free energy at 298.15 K (Hartree): -418.078176
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1713.441562405
Atomization energy at 298.15 K (kcal/mol): -1723.677489213
Atomization enthalpy at 298.15 K (kcal/mol): -1733.160405221
Atomization free energy at 298.15 K (kcal/mol): -1597.344239788