Molecule SMILES: C1OC1C1=CN=CC=N1
Rotational constants A, B, C (GHz): 4.5291, 1.17547, 0.99469
Dipole moment mu (Debye): 1.6741
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1145.5231
Zero-point vibrational energy (Hartree): 0.11486
Internal energy at 0 K (Hartree): -416.827652
Internal energy at 298.15 K (Hartree): -416.820678
Enthalpy at 298.15 K (Hartree): -416.819734
Free energy at 298.15 K (Hartree): -416.859671
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1576.980945229
Atomization energy at 298.15 K (kcal/mol): -1585.936753677
Atomization enthalpy at 298.15 K (kcal/mol): -1594.233677675
Atomization free energy at 298.15 K (kcal/mol): -1473.943967429