Molecule SMILES: CN(C=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.29823, 1.11987, 0.89346
Dipole moment mu (Debye): 5.0704
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1232.6238
Zero-point vibrational energy (Hartree): 0.125916
Internal energy at 0 K (Hartree): -434.127287
Internal energy at 298.15 K (Hartree): -434.11903
Enthalpy at 298.15 K (Hartree): -434.118086
Free energy at 298.15 K (Hartree): -434.161004
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1616.057813186
Atomization energy at 298.15 K (kcal/mol): -1625.096452822
Atomization enthalpy at 298.15 K (kcal/mol): -1633.986372825
Atomization free energy at 298.15 K (kcal/mol): -1507.092757863