Molecule SMILES: NC1=C(ON=C1)C1CN1
Rotational constants A, B, C (GHz): 3.03338, 1.34418, 0.99961
Dipole moment mu (Debye): 3.5391
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1157.0832
Zero-point vibrational energy (Hartree): 0.125995
Internal energy at 0 K (Hartree): -434.023039
Internal energy at 298.15 K (Hartree): -434.014943
Enthalpy at 298.15 K (Hartree): -434.013999
Free energy at 298.15 K (Hartree): -434.056553
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1550.641254954
Atomization energy at 298.15 K (kcal/mol): -1559.780923539
Atomization enthalpy at 298.15 K (kcal/mol): -1568.670843542
Atomization free energy at 298.15 K (kcal/mol): -1441.548815304