Molecule SMILES: Cc1cnoc1CO
Rotational constants A, B, C (GHz): 3.26648, 1.87434, 1.25624
Dipole moment mu (Debye): 2.1127
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 932.5102
Zero-point vibrational energy (Hartree): 0.11885
Internal energy at 0 K (Hartree): -399.793373
Internal energy at 298.15 K (Hartree): -399.785592
Enthalpy at 298.15 K (Hartree): -399.784647
Free energy at 298.15 K (Hartree): -399.825997
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1471.246933747
Atomization energy at 298.15 K (kcal/mol): -1479.6957149231
Atomization enthalpy at 298.15 K (kcal/mol): -1487.992638921
Atomization free energy at 298.15 K (kcal/mol): -1371.083319658