Molecule SMILES: c1cn[nH]c1NCC=O
Rotational constants A, B, C (GHz): 6.63154, 0.71337, 0.66981
Dipole moment mu (Debye): 1.1906
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1588.7912
Zero-point vibrational energy (Hartree): 0.125183
Internal energy at 0 K (Hartree): -434.07604
Internal energy at 298.15 K (Hartree): -434.06751
Enthalpy at 298.15 K (Hartree): -434.066566
Free energy at 298.15 K (Hartree): -434.111253
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1583.899859463
Atomization energy at 298.15 K (kcal/mol): -1592.7671891421
Atomization enthalpy at 298.15 K (kcal/mol): -1601.657109145
Atomization free energy at 298.15 K (kcal/mol): -1475.873557604