Molecule SMILES: c1c(nc2n1CC=C2)O
Rotational constants A, B, C (GHz): 5.14367, 1.29145, 1.03898
Dipole moment mu (Debye): 3.1035
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1078.0418
Zero-point vibrational energy (Hartree): 0.115661
Internal energy at 0 K (Hartree): -416.856663
Internal energy at 298.15 K (Hartree): -416.849883
Enthalpy at 298.15 K (Hartree): -416.848938
Free energy at 298.15 K (Hartree): -416.88766
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1595.1856088281
Atomization energy at 298.15 K (kcal/mol): -1604.263154022
Atomization enthalpy at 298.15 K (kcal/mol): -1612.559450511
Atomization free energy at 298.15 K (kcal/mol): -1491.50731683