Molecule SMILES: CN(C=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.26129, 1.03483, 0.87274
Dipole moment mu (Debye): 2.9577
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1269.3732
Zero-point vibrational energy (Hartree): 0.126102
Internal energy at 0 K (Hartree): -434.103573
Internal energy at 298.15 K (Hartree): -434.095284
Enthalpy at 298.15 K (Hartree): -434.09434
Free energy at 298.15 K (Hartree): -434.137555
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1601.17706476
Atomization energy at 298.15 K (kcal/mol): -1610.195624108
Atomization enthalpy at 298.15 K (kcal/mol): -1619.085544111
Atomization free energy at 298.15 K (kcal/mol): -1492.378299322