Molecule SMILES: Cc1cc([nH]c1N)CO
Rotational constants A, B, C (GHz): 3.20994, 1.04455, 0.82504
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1406.0579
Zero-point vibrational energy (Hartree): 0.159696
Internal energy at 0 K (Hartree): -419.241277
Internal energy at 298.15 K (Hartree): -419.231435
Enthalpy at 298.15 K (Hartree): -419.230491
Free energy at 298.15 K (Hartree): -419.276353
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -1835.849115526
Atomization energy at 298.15 K (kcal/mol): -1846.559439138
Atomization enthalpy at 298.15 K (kcal/mol): -1857.228347156
Atomization free energy at 298.15 K (kcal/mol): -1707.988509195