Molecule SMILES: CC1=C(N)N=CC(=N)O1
Rotational constants A, B, C (GHz): 2.96487, 1.48535, 0.99855
Dipole moment mu (Debye): 2.9677
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1321
Electronic spatial extent r2 (Bohr^2): 1141.1223
Zero-point vibrational energy (Hartree): 0.124616
Internal energy at 0 K (Hartree): -434.089769
Internal energy at 298.15 K (Hartree): -434.08131
Enthalpy at 298.15 K (Hartree): -434.080365
Free energy at 298.15 K (Hartree): -434.122859
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1592.514930524
Atomization energy at 298.15 K (kcal/mol): -1601.426813342
Atomization enthalpy at 298.15 K (kcal/mol): -1610.316105836
Atomization free energy at 298.15 K (kcal/mol): -1483.156427058