Molecule SMILES: N=COCC1=CC=NN1
Rotational constants A, B, C (GHz): 3.9749, 0.95655, 0.87252
Dipole moment mu (Debye): 3.3614
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1322.4431
Zero-point vibrational energy (Hartree): 0.126273
Internal energy at 0 K (Hartree): -434.077842
Internal energy at 298.15 K (Hartree): -434.069644
Enthalpy at 298.15 K (Hartree): -434.0687
Free energy at 298.15 K (Hartree): -434.112496
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1585.030630681
Atomization energy at 298.15 K (kcal/mol): -1594.106293348
Atomization enthalpy at 298.15 K (kcal/mol): -1602.996213351
Atomization free energy at 298.15 K (kcal/mol): -1476.6535512911