Molecule SMILES: c1c(cn[nH]1)OC(=O)N
Rotational constants A, B, C (GHz): 5.16755, 1.02575, 0.85611
Dipole moment mu (Debye): 4.4998
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1247.211
Zero-point vibrational energy (Hartree): 0.10273
Internal energy at 0 K (Hartree): -470.055839
Internal energy at 298.15 K (Hartree): -470.047882
Enthalpy at 298.15 K (Hartree): -470.046938
Free energy at 298.15 K (Hartree): -470.090023
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1434.890317305
Atomization energy at 298.15 K (kcal/mol): -1442.339476644
Atomization enthalpy at 298.15 K (kcal/mol): -1450.043404637
Atomization free energy at 298.15 K (kcal/mol): -1339.333246785