Molecule SMILES: c1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 7.38638, 1.86262, 1.55569
Dipole moment mu (Debye): 1.4855
Isotropic polarizability alpha (Bohr^3): 54.98
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 748.1278
Zero-point vibrational energy (Hartree): 0.104344
Internal energy at 0 K (Hartree): -340.646073
Internal energy at 298.15 K (Hartree): -340.639749
Enthalpy at 298.15 K (Hartree): -340.638805
Free energy at 298.15 K (Hartree): -340.676943
Heat capacity at 298.15 K (cal/mol K): 22.578
Atomization energy at 0 K (kcal/mol): -1270.734590414
Atomization energy at 298.15 K (kcal/mol): -1278.319919206
Atomization enthalpy at 298.15 K (kcal/mol): -1285.432106212
Atomization free energy at 298.15 K (kcal/mol): -1185.230841583