Molecule SMILES: c1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 7.48287, 1.97168, 1.57582
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 55.16
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 734.8105
Zero-point vibrational energy (Hartree): 0.103636
Internal energy at 0 K (Hartree): -340.664407
Internal energy at 298.15 K (Hartree): -340.657874
Enthalpy at 298.15 K (Hartree): -340.65693
Free energy at 298.15 K (Hartree): -340.695448
Heat capacity at 298.15 K (cal/mol K): 23.088
Atomization energy at 0 K (kcal/mol): -1282.23934042
Atomization energy at 298.15 K (kcal/mol): -1289.693519831
Atomization enthalpy at 298.15 K (kcal/mol): -1296.805706837
Atomization free energy at 298.15 K (kcal/mol): -1196.842895628