Molecule SMILES: CC12COC(CN1)C2=O
Rotational constants A, B, C (GHz): 2.24212, 1.86512, 1.6522
Dipole moment mu (Debye): 2.6359
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 943.6648
Zero-point vibrational energy (Hartree): 0.148776
Internal energy at 0 K (Hartree): -439.08773
Internal energy at 298.15 K (Hartree): -439.079864
Enthalpy at 298.15 K (Hartree): -439.078919
Free energy at 298.15 K (Hartree): -439.11982
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1751.7679295981
Atomization energy at 298.15 K (kcal/mol): -1762.82965825
Atomization enthalpy at 298.15 K (kcal/mol): -1772.904942754
Atomization free energy at 298.15 K (kcal/mol): -1628.771145526