Molecule SMILES: Cc1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 3.29393, 1.87291, 1.2614
Dipole moment mu (Debye): 3.8114
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 942.502
Zero-point vibrational energy (Hartree): 0.131989
Internal energy at 0 K (Hartree): -379.961766
Internal energy at 298.15 K (Hartree): -379.95389
Enthalpy at 298.15 K (Hartree): -379.952946
Free energy at 298.15 K (Hartree): -379.994178
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1564.6441182891
Atomization energy at 298.15 K (kcal/mol): -1573.921838854
Atomization enthalpy at 298.15 K (kcal/mol): -1582.812386366
Atomization free energy at 298.15 K (kcal/mol): -1457.609908159