Molecule SMILES: Cc1c(onc1N)CO
Rotational constants A, B, C (GHz): 2.94601, 1.27304, 0.92573
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1230.6761
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -455.141371
Internal energy at 298.15 K (Hartree): -455.132193
Enthalpy at 298.15 K (Hartree): -455.131249
Free energy at 298.15 K (Hartree): -455.175459
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1636.8239685231
Atomization energy at 298.15 K (kcal/mol): -1646.173225114
Atomization enthalpy at 298.15 K (kcal/mol): -1655.6561411221
Atomization free energy at 298.15 K (kcal/mol): -1521.4583214