Molecule SMILES: c1c(nn[nH]1)NCC=O
Rotational constants A, B, C (GHz): 4.09331, 0.99791, 0.83273
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1293.2107
Zero-point vibrational energy (Hartree): 0.113281
Internal energy at 0 K (Hartree): -450.117656
Internal energy at 298.15 K (Hartree): -450.10949
Enthalpy at 298.15 K (Hartree): -450.108545
Free energy at 298.15 K (Hartree): -450.151826
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1461.4101026631
Atomization energy at 298.15 K (kcal/mol): -1469.6166653651
Atomization enthalpy at 298.15 K (kcal/mol): -1477.912961854
Atomization free energy at 298.15 K (kcal/mol): -1359.1066828841