Molecule SMILES: C1C=Cc2c1oc(n2)N
Rotational constants A, B, C (GHz): 5.11479, 1.29546, 1.04139
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1087.6249
Zero-point vibrational energy (Hartree): 0.115188
Internal energy at 0 K (Hartree): -416.841146
Internal energy at 298.15 K (Hartree): -416.834132
Enthalpy at 298.15 K (Hartree): -416.833188
Free energy at 298.15 K (Hartree): -416.87236
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1585.448551675
Atomization energy at 298.15 K (kcal/mol): -1594.379259763
Atomization enthalpy at 298.15 K (kcal/mol): -1602.676183761
Atomization free energy at 298.15 K (kcal/mol): -1481.90642913