Molecule SMILES: N=C1CCN=C(N1)C=O
Rotational constants A, B, C (GHz): 2.79488, 1.37254, 0.94588
Dipole moment mu (Debye): 0.8124
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1181.5943
Zero-point vibrational energy (Hartree): 0.126215
Internal energy at 0 K (Hartree): -434.108724
Internal energy at 298.15 K (Hartree): -434.100928
Enthalpy at 298.15 K (Hartree): -434.099984
Free energy at 298.15 K (Hartree): -434.141329
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1604.409363619
Atomization energy at 298.15 K (kcal/mol): -1613.737284904
Atomization enthalpy at 298.15 K (kcal/mol): -1622.627204907
Atomization free energy at 298.15 K (kcal/mol): -1494.746518288