Molecule SMILES: c1c(=O)cnoc1CO
Rotational constants A, B, C (GHz): 3.64474, 1.14574, 0.90918
Dipole moment mu (Debye): 2.3847
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1202.4527
Zero-point vibrational energy (Hartree): 0.100538
Internal energy at 0 K (Hartree): -473.806992
Internal energy at 298.15 K (Hartree): -473.799152
Enthalpy at 298.15 K (Hartree): -473.798208
Free energy at 298.15 K (Hartree): -473.840043
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1439.6116950211
Atomization energy at 298.15 K (kcal/mol): -1447.134900422
Atomization enthalpy at 298.15 K (kcal/mol): -1454.838828415
Atomization free energy at 298.15 K (kcal/mol): -1343.70384697