Molecule SMILES: CN(C=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.71008, 0.85734, 0.75551
Dipole moment mu (Debye): 2.651
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1506.8969
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -440.291385
Internal energy at 298.15 K (Hartree): -440.281833
Enthalpy at 298.15 K (Hartree): -440.280889
Free energy at 298.15 K (Hartree): -440.326278
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1879.220655079
Atomization energy at 298.15 K (kcal/mol): -1891.001509045
Atomization enthalpy at 298.15 K (kcal/mol): -1902.263413068
Atomization free energy at 298.15 K (kcal/mol): -1744.611816962