Molecule SMILES: CNC(=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.50954, 1.07113, 0.8703
Dipole moment mu (Debye): 1.0758
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1287.3504
Zero-point vibrational energy (Hartree): 0.12688
Internal energy at 0 K (Hartree): -434.148908
Internal energy at 298.15 K (Hartree): -434.140606
Enthalpy at 298.15 K (Hartree): -434.139661
Free energy at 298.15 K (Hartree): -434.182495
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1629.625185275
Atomization energy at 298.15 K (kcal/mol): -1638.635587006
Atomization enthalpy at 298.15 K (kcal/mol): -1647.5248795
Atomization free energy at 298.15 K (kcal/mol): -1520.578553782