Molecule SMILES: c1c[nH]nc1CO
Rotational constants A, B, C (GHz): 7.38588, 1.94221, 1.59714
Dipole moment mu (Debye): 1.2726
Isotropic polarizability alpha (Bohr^3): 55.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 735.4575
Zero-point vibrational energy (Hartree): 0.103848
Internal energy at 0 K (Hartree): -340.646592
Internal energy at 298.15 K (Hartree): -340.640167
Enthalpy at 298.15 K (Hartree): -340.639223
Free energy at 298.15 K (Hartree): -340.677445
Heat capacity at 298.15 K (cal/mol K): 22.914
Atomization energy at 0 K (kcal/mol): -1271.060267585
Atomization energy at 298.15 K (kcal/mol): -1278.582217968
Atomization enthalpy at 298.15 K (kcal/mol): -1285.694404974
Atomization free energy at 298.15 K (kcal/mol): -1185.545851101