Molecule SMILES: c1c[nH]nc1OC(=O)N
Rotational constants A, B, C (GHz): 5.13336, 1.04997, 0.87279
Dipole moment mu (Debye): 1.104
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1231.2996
Zero-point vibrational energy (Hartree): 0.102704
Internal energy at 0 K (Hartree): -470.062551
Internal energy at 298.15 K (Hartree): -470.054609
Enthalpy at 298.15 K (Hartree): -470.053665
Free energy at 298.15 K (Hartree): -470.096405
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1439.102157713
Atomization energy at 298.15 K (kcal/mol): -1446.560729687
Atomization enthalpy at 298.15 K (kcal/mol): -1454.26465768
Atomization free energy at 298.15 K (kcal/mol): -1343.338009223