Molecule SMILES: C(C=O)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 4.49065, 0.97642, 0.83089
Dipole moment mu (Debye): 4.4927
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1283.8999
Zero-point vibrational energy (Hartree): 0.101687
Internal energy at 0 K (Hartree): -466.166486
Internal energy at 298.15 K (Hartree): -466.158429
Enthalpy at 298.15 K (Hartree): -466.157484
Free energy at 298.15 K (Hartree): -466.200632
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1343.447195789
Atomization energy at 298.15 K (kcal/mol): -1350.8329767191
Atomization enthalpy at 298.15 K (kcal/mol): -1358.536277203
Atomization free energy at 298.15 K (kcal/mol): -1247.506089761