Molecule SMILES: CN1C=NCC=CC1=O
Rotational constants A, B, C (GHz): 2.6391, 1.71243, 1.10295
Dipole moment mu (Debye): 1.2441
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1076.4022
Zero-point vibrational energy (Hartree): 0.137608
Internal energy at 0 K (Hartree): -418.043067
Internal energy at 298.15 K (Hartree): -418.034919
Enthalpy at 298.15 K (Hartree): -418.033975
Free energy at 298.15 K (Hartree): -418.076076
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1711.81317655
Atomization energy at 298.15 K (kcal/mol): -1721.80939492
Atomization enthalpy at 298.15 K (kcal/mol): -1731.292310928
Atomization free energy at 298.15 K (kcal/mol): -1596.026470888