Molecule SMILES: Cc1c(n(nn1)C)CO
Rotational constants A, B, C (GHz): 2.15129, 1.65564, 0.99917
Dipole moment mu (Debye): 3.2824
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1188.6258
Zero-point vibrational energy (Hartree): 0.147409
Internal energy at 0 K (Hartree): -435.271013
Internal energy at 298.15 K (Hartree): -435.261483
Enthalpy at 298.15 K (Hartree): -435.260539
Free energy at 298.15 K (Hartree): -435.306181
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1705.904551806
Atomization energy at 298.15 K (kcal/mol): -1715.921477973
Atomization enthalpy at 298.15 K (kcal/mol): -1725.997389986
Atomization free energy at 298.15 K (kcal/mol): -1584.47905027