Molecule SMILES: c1c(=O)c(non1)CO
Rotational constants A, B, C (GHz): 2.69318, 1.51658, 0.97715
Dipole moment mu (Debye): 1.083
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1097.0143
Zero-point vibrational energy (Hartree): 0.087567
Internal energy at 0 K (Hartree): -489.814897
Internal energy at 298.15 K (Hartree): -489.807029
Enthalpy at 298.15 K (Hartree): -489.806084
Free energy at 298.15 K (Hartree): -489.847825
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1295.967982322
Atomization energy at 298.15 K (kcal/mol): -1302.584437218
Atomization enthalpy at 298.15 K (kcal/mol): -1309.694741697
Atomization free energy at 298.15 K (kcal/mol): -1206.360324631