Molecule SMILES: C1OC1C1=CC=NC=C1
Rotational constants A, B, C (GHz): 4.56212, 1.11805, 0.95486
Dipole moment mu (Debye): 2.4974
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1193.5207
Zero-point vibrational energy (Hartree): 0.126894
Internal energy at 0 K (Hartree): -400.78239
Internal energy at 298.15 K (Hartree): -400.775319
Enthalpy at 298.15 K (Hartree): -400.774374
Free energy at 298.15 K (Hartree): -400.814449
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1697.1828042151
Atomization energy at 298.15 K (kcal/mol): -1706.9669245431
Atomization enthalpy at 298.15 K (kcal/mol): -1715.856217037
Atomization free energy at 298.15 K (kcal/mol): -1587.7935528081