Molecule SMILES: Cc1c(nc([nH]1)C=O)O
Rotational constants A, B, C (GHz): 3.50985, 1.12256, 0.85508
Dipole moment mu (Debye): 5.0836
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1275.023
Zero-point vibrational energy (Hartree): 0.112482
Internal energy at 0 K (Hartree): -454.003989
Internal energy at 298.15 K (Hartree): -453.995516
Enthalpy at 298.15 K (Hartree): -453.994572
Free energy at 298.15 K (Hartree): -454.037359
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1550.958146999
Atomization energy at 298.15 K (kcal/mol): -1558.972691947
Atomization enthalpy at 298.15 K (kcal/mol): -1567.269615945
Atomization free energy at 298.15 K (kcal/mol): -1448.512910186