Molecule SMILES: c1c(c(=O)[nH]cn1)CO
Rotational constants A, B, C (GHz): 2.66996, 1.50235, 0.96713
Dipole moment mu (Debye): 0.7121
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1134.5878
Zero-point vibrational energy (Hartree): 0.114733
Internal energy at 0 K (Hartree): -454.00818
Internal energy at 298.15 K (Hartree): -454.000322
Enthalpy at 298.15 K (Hartree): -453.999378
Free energy at 298.15 K (Hartree): -454.040992
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1553.588037218
Atomization energy at 298.15 K (kcal/mol): -1561.988500201
Atomization enthalpy at 298.15 K (kcal/mol): -1570.285424199
Atomization free energy at 298.15 K (kcal/mol): -1450.792650383