Molecule SMILES: Cc1nc(cn1C)CO
Rotational constants A, B, C (GHz): 3.46393, 1.06894, 0.82964
Dipole moment mu (Debye): 2.1626
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1392.1679
Zero-point vibrational energy (Hartree): 0.158695
Internal energy at 0 K (Hartree): -419.248048
Internal energy at 298.15 K (Hartree): -419.238067
Enthalpy at 298.15 K (Hartree): -419.237122
Free energy at 298.15 K (Hartree): -419.28404
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1840.097978965
Atomization energy at 298.15 K (kcal/mol): -1850.721078826
Atomization enthalpy at 298.15 K (kcal/mol): -1861.389359335
Atomization free energy at 298.15 K (kcal/mol): -1712.812170878