Molecule SMILES: c1coc(nc1=O)CO
Rotational constants A, B, C (GHz): 2.90224, 1.38567, 0.94337
Dipole moment mu (Debye): 4.9899
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1149.7828
Zero-point vibrational energy (Hartree): 0.101252
Internal energy at 0 K (Hartree): -473.866638
Internal energy at 298.15 K (Hartree): -473.858937
Enthalpy at 298.15 K (Hartree): -473.857993
Free energy at 298.15 K (Hartree): -473.899462
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1477.0400968351
Atomization energy at 298.15 K (kcal/mol): -1484.6505259871
Atomization enthalpy at 298.15 K (kcal/mol): -1492.3544539801
Atomization free energy at 298.15 K (kcal/mol): -1380.989804241