Molecule SMILES: CNC(=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.43864, 1.05374, 0.85618
Dipole moment mu (Debye): 4.1484
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1300.4969
Zero-point vibrational energy (Hartree): 0.126758
Internal energy at 0 K (Hartree): -434.144927
Internal energy at 298.15 K (Hartree): -434.136585
Enthalpy at 298.15 K (Hartree): -434.135641
Free energy at 298.15 K (Hartree): -434.178574
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1627.127071946
Atomization energy at 298.15 K (kcal/mol): -1636.112373317
Atomization enthalpy at 298.15 K (kcal/mol): -1645.00229332
Atomization free energy at 298.15 K (kcal/mol): -1518.118090993