Molecule SMILES: c1c(nc2n1C=CC2)O
Rotational constants A, B, C (GHz): 5.14653, 1.28987, 1.03798
Dipole moment mu (Debye): 2.6939
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1079.126
Zero-point vibrational energy (Hartree): 0.115215
Internal energy at 0 K (Hartree): -416.85369
Internal energy at 298.15 K (Hartree): -416.846869
Enthalpy at 298.15 K (Hartree): -416.845925
Free energy at 298.15 K (Hartree): -416.884678
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1593.320024571
Atomization energy at 298.15 K (kcal/mol): -1602.3718418961
Atomization enthalpy at 298.15 K (kcal/mol): -1610.668765894
Atomization free energy at 298.15 K (kcal/mol): -1489.6360849921