Molecule SMILES: c1nc(c2n1C=CC2)O
Rotational constants A, B, C (GHz): 3.49079, 1.62152, 1.1148
Dipole moment mu (Debye): 2.6746
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1014.4487
Zero-point vibrational energy (Hartree): 0.115754
Internal energy at 0 K (Hartree): -416.851092
Internal energy at 298.15 K (Hartree): -416.844358
Enthalpy at 298.15 K (Hartree): -416.843414
Free energy at 298.15 K (Hartree): -416.882073
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1591.6897561891
Atomization energy at 298.15 K (kcal/mol): -1600.7961667971
Atomization enthalpy at 298.15 K (kcal/mol): -1609.093090795
Atomization free energy at 298.15 K (kcal/mol): -1488.0014240471