Molecule SMILES: CNC(=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.44449, 1.05287, 0.85582
Dipole moment mu (Debye): 4.2413
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1302.3549
Zero-point vibrational energy (Hartree): 0.126626
Internal energy at 0 K (Hartree): -434.125002
Internal energy at 298.15 K (Hartree): -434.116588
Enthalpy at 298.15 K (Hartree): -434.115644
Free energy at 298.15 K (Hartree): -434.158856
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1614.623955121
Atomization energy at 298.15 K (kcal/mol): -1623.564075844
Atomization enthalpy at 298.15 K (kcal/mol): -1632.453995847
Atomization free energy at 298.15 K (kcal/mol): -1505.744868531