Molecule SMILES: C(CO)N=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 5.72752, 0.78467, 0.71446
Dipole moment mu (Debye): 1.5074
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1506.8176
Zero-point vibrational energy (Hartree): 0.12486
Internal energy at 0 K (Hartree): -467.341578
Internal energy at 298.15 K (Hartree): -467.332833
Enthalpy at 298.15 K (Hartree): -467.331889
Free energy at 298.15 K (Hartree): -467.376172
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1452.976381703
Atomization energy at 298.15 K (kcal/mol): -1461.707541929
Atomization enthalpy at 298.15 K (kcal/mol): -1470.597461932
Atomization free energy at 298.15 K (kcal/mol): -1343.945437935