Molecule SMILES: Cc1c(cc([nH]1)CO)N
Rotational constants A, B, C (GHz): 3.20479, 1.04641, 0.82321
Dipole moment mu (Debye): 1.5464
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1402.9371
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -419.239563
Internal energy at 298.15 K (Hartree): -419.229548
Enthalpy at 298.15 K (Hartree): -419.228604
Free energy at 298.15 K (Hartree): -419.275188
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1834.7735651
Atomization energy at 298.15 K (kcal/mol): -1845.3753296551
Atomization enthalpy at 298.15 K (kcal/mol): -1856.044237673
Atomization free energy at 298.15 K (kcal/mol): -1707.2574612101