Molecule SMILES: CC(=O)c1cnon1
Rotational constants A, B, C (GHz): 5.06826, 1.59252, 1.22085
Dipole moment mu (Debye): 1.4105
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 902.8514
Zero-point vibrational energy (Hartree): 0.082898
Internal energy at 0 K (Hartree): -414.637371
Internal energy at 298.15 K (Hartree): -414.630403
Enthalpy at 298.15 K (Hartree): -414.629459
Free energy at 298.15 K (Hartree): -414.66928
Heat capacity at 298.15 K (cal/mol K): 24.023
Atomization energy at 0 K (kcal/mol): -1225.092723299
Atomization energy at 298.15 K (kcal/mol): -1231.385383551
Atomization enthalpy at 298.15 K (kcal/mol): -1237.903947043
Atomization free energy at 298.15 K (kcal/mol): -1144.228776014