Molecule SMILES: Cc1c[nH]c(c1N)CO
Rotational constants A, B, C (GHz): 3.0382, 1.16372, 0.88997
Dipole moment mu (Debye): 1.1373
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1320.2732
Zero-point vibrational energy (Hartree): 0.159531
Internal energy at 0 K (Hartree): -419.238093
Internal energy at 298.15 K (Hartree): -419.228145
Enthalpy at 298.15 K (Hartree): -419.227201
Free energy at 298.15 K (Hartree): -419.273364
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1833.85112687
Atomization energy at 298.15 K (kcal/mol): -1844.494934528
Atomization enthalpy at 298.15 K (kcal/mol): -1855.163842546
Atomization free energy at 298.15 K (kcal/mol): -1706.1128847941