Molecule SMILES: c1c[nH]c(c1NC=O)N
Rotational constants A, B, C (GHz): 3.08027, 1.26229, 0.89973
Dipole moment mu (Debye): 6.0147
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1222.4644
Zero-point vibrational energy (Hartree): 0.126444
Internal energy at 0 K (Hartree): -434.120149
Internal energy at 298.15 K (Hartree): -434.111765
Enthalpy at 298.15 K (Hartree): -434.110821
Free energy at 298.15 K (Hartree): -434.153283
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1611.578653944
Atomization energy at 298.15 K (kcal/mol): -1620.537599937
Atomization enthalpy at 298.15 K (kcal/mol): -1629.42751994
Atomization free energy at 298.15 K (kcal/mol): -1502.247760874