Molecule SMILES: N#CC1C2NC1C2=O
Rotational constants A, B, C (GHz): 6.97227, 1.3819, 1.3365
Dipole moment mu (Debye): 2.3135
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 868.9004
Zero-point vibrational energy (Hartree): 0.084748
Internal energy at 0 K (Hartree): -377.468395
Internal energy at 298.15 K (Hartree): -377.462061
Enthalpy at 298.15 K (Hartree): -377.461116
Free energy at 298.15 K (Hartree): -377.499
Heat capacity at 298.15 K (cal/mol K): 23.298
Atomization energy at 0 K (kcal/mol): -1255.734615278
Atomization energy at 298.15 K (kcal/mol): -1262.425743745
Atomization enthalpy at 298.15 K (kcal/mol): -1268.943679728
Atomization free energy at 298.15 K (kcal/mol): -1174.308419929