Molecule SMILES: CC1NC2(COC12)C=O
Rotational constants A, B, C (GHz): 2.79492, 1.44683, 1.11126
Dipole moment mu (Debye): 1.0618
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1115.2928
Zero-point vibrational energy (Hartree): 0.146928
Internal energy at 0 K (Hartree): -439.046656
Internal energy at 298.15 K (Hartree): -439.038323
Enthalpy at 298.15 K (Hartree): -439.037379
Free energy at 298.15 K (Hartree): -439.079667
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1725.993624932
Atomization energy at 298.15 K (kcal/mol): -1736.762306881
Atomization enthalpy at 298.15 K (kcal/mol): -1746.838218894
Atomization free energy at 298.15 K (kcal/mol): -1603.574776649