Molecule SMILES: c1c(n[nH]c1N)CC=O
Rotational constants A, B, C (GHz): 4.26117, 0.87982, 0.77591
Dipole moment mu (Debye): 4.6628
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1420.369
Zero-point vibrational energy (Hartree): 0.124839
Internal energy at 0 K (Hartree): -434.09446
Internal energy at 298.15 K (Hartree): -434.085664
Enthalpy at 298.15 K (Hartree): -434.08472
Free energy at 298.15 K (Hartree): -434.129272
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1595.4585752431
Atomization energy at 298.15 K (kcal/mol): -1604.1589875281
Atomization enthalpy at 298.15 K (kcal/mol): -1613.048907531
Atomization free energy at 298.15 K (kcal/mol): -1487.180642275