Molecule SMILES: C(C=O)N=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 7.58403, 0.71845, 0.65897
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1551.4111
Zero-point vibrational energy (Hartree): 0.099676
Internal energy at 0 K (Hartree): -466.150764
Internal energy at 298.15 K (Hartree): -466.142069
Enthalpy at 298.15 K (Hartree): -466.141125
Free energy at 298.15 K (Hartree): -466.186319
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1333.581499291
Atomization energy at 298.15 K (kcal/mol): -1340.566929479
Atomization enthalpy at 298.15 K (kcal/mol): -1348.270857472
Atomization free energy at 298.15 K (kcal/mol): -1238.5245534441