Molecule SMILES: c1c2n(nc1O)CC=C2
Rotational constants A, B, C (GHz): 5.1313, 1.29327, 1.03966
Dipole moment mu (Debye): 2.5864
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1077.2334
Zero-point vibrational energy (Hartree): 0.115716
Internal energy at 0 K (Hartree): -416.839086
Internal energy at 298.15 K (Hartree): -416.832343
Enthalpy at 298.15 K (Hartree): -416.831399
Free energy at 298.15 K (Hartree): -416.870124
Heat capacity at 298.15 K (cal/mol K): 26.729
Atomization energy at 0 K (kcal/mol): -1584.155883135
Atomization energy at 298.15 K (kcal/mol): -1593.256646162
Atomization enthalpy at 298.15 K (kcal/mol): -1601.55357016
Atomization free energy at 298.15 K (kcal/mol): -1480.503319006