Molecule SMILES: c1cn2c(n1)[nH]c(n2)O
Rotational constants A, B, C (GHz): 5.49118, 1.36824, 1.09532
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 998.4894
Zero-point vibrational energy (Hartree): 0.092789
Internal energy at 0 K (Hartree): -448.953964
Internal energy at 298.15 K (Hartree): -448.947407
Enthalpy at 298.15 K (Hartree): -448.946462
Free energy at 298.15 K (Hartree): -448.98471
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1359.034519349
Atomization energy at 298.15 K (kcal/mol): -1366.473638544
Atomization enthalpy at 298.15 K (kcal/mol): -1373.583943023
Atomization free energy at 298.15 K (kcal/mol): -1267.953470526