Molecule SMILES: N=C1N=CON=CC1=O
Rotational constants A, B, C (GHz): 2.61654, 1.78203, 1.15792
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 972.5272
Zero-point vibrational energy (Hartree): 0.077044
Internal energy at 0 K (Hartree): -468.757847
Internal energy at 298.15 K (Hartree): -468.75053
Enthalpy at 298.15 K (Hartree): -468.749586
Free energy at 298.15 K (Hartree): -468.79063
Heat capacity at 298.15 K (cal/mol K): 26.054
Atomization energy at 0 K (kcal/mol): -1248.240275291
Atomization energy at 298.15 K (kcal/mol): -1254.313934902
Atomization enthalpy at 298.15 K (kcal/mol): -1260.831870885
Atomization free energy at 298.15 K (kcal/mol): -1165.175026434