Molecule SMILES: CN1C=CC(=N1)C1CO1
Rotational constants A, B, C (GHz): 4.04942, 1.08142, 0.90882
Dipole moment mu (Debye): 3.4569
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1280.4724
Zero-point vibrational energy (Hartree): 0.13683
Internal energy at 0 K (Hartree): -418.0029
Internal energy at 298.15 K (Hartree): -417.994521
Enthalpy at 298.15 K (Hartree): -417.993577
Free energy at 298.15 K (Hartree): -418.038129
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1686.608022547
Atomization energy at 298.15 K (kcal/mol): -1696.4592863381
Atomization enthalpy at 298.15 K (kcal/mol): -1705.942202346
Atomization free energy at 298.15 K (kcal/mol): -1572.2143868651