Molecule SMILES: c1c2n(nc1O)C=CC2
Rotational constants A, B, C (GHz): 5.13307, 1.29122, 1.0383
Dipole moment mu (Debye): 2.1573
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1079.6032
Zero-point vibrational energy (Hartree): 0.115436
Internal energy at 0 K (Hartree): -416.838163
Internal energy at 298.15 K (Hartree): -416.83143
Enthalpy at 298.15 K (Hartree): -416.830486
Free energy at 298.15 K (Hartree): -416.86911
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1583.576692328
Atomization energy at 298.15 K (kcal/mol): -1592.683730445
Atomization enthalpy at 298.15 K (kcal/mol): -1600.980654443
Atomization free energy at 298.15 K (kcal/mol): -1479.86702488