Molecule SMILES: Cc1c2c(cn[nH]2)on1
Rotational constants A, B, C (GHz): 3.49849, 1.6221, 1.11596
Dipole moment mu (Debye): 3.2878
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1010.7588
Zero-point vibrational energy (Hartree): 0.103625
Internal energy at 0 K (Hartree): -432.852499
Internal energy at 298.15 K (Hartree): -432.845603
Enthalpy at 298.15 K (Hartree): -432.844659
Free energy at 298.15 K (Hartree): -432.883785
Heat capacity at 298.15 K (cal/mol K): 26.176
Atomization energy at 0 K (kcal/mol): -1443.9684900081
Atomization energy at 298.15 K (kcal/mol): -1452.084063905
Atomization enthalpy at 298.15 K (kcal/mol): -1459.787991898
Atomization free energy at 298.15 K (kcal/mol): -1346.848922078