Molecule SMILES: Cc1ncc(n1C)CO
Rotational constants A, B, C (GHz): 2.98325, 1.28279, 0.96157
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1242.8035
Zero-point vibrational energy (Hartree): 0.159943
Internal energy at 0 K (Hartree): -419.250649
Internal energy at 298.15 K (Hartree): -419.241287
Enthalpy at 298.15 K (Hartree): -419.240343
Free energy at 298.15 K (Hartree): -419.284792
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1841.7301298741
Atomization energy at 298.15 K (kcal/mol): -1852.741657806
Atomization enthalpy at 298.15 K (kcal/mol): -1863.410565824
Atomization free energy at 298.15 K (kcal/mol): -1713.284057646