Molecule SMILES: Cc1c(n(nn1)C)O
Rotational constants A, B, C (GHz): 3.55799, 2.02489, 1.31175
Dipole moment mu (Debye): 4.331
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 906.1152
Zero-point vibrational energy (Hartree): 0.11829
Internal energy at 0 K (Hartree): -395.984337
Internal energy at 298.15 K (Hartree): -395.975915
Enthalpy at 298.15 K (Hartree): -395.974971
Free energy at 298.15 K (Hartree): -396.018124
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1430.203452584
Atomization energy at 298.15 K (kcal/mol): -1438.249372982
Atomization enthalpy at 298.15 K (kcal/mol): -1446.546924489
Atomization free energy at 298.15 K (kcal/mol): -1330.409441296