Molecule SMILES: CC1N(C)C1(C=O)C=O
Rotational constants A, B, C (GHz): 2.21127, 1.3424, 1.20386
Dipole moment mu (Debye): 2.8
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1151.816
Zero-point vibrational energy (Hartree): 0.143848
Internal energy at 0 K (Hartree): -439.0735
Internal energy at 298.15 K (Hartree): -439.063722
Enthalpy at 298.15 K (Hartree): -439.062778
Free energy at 298.15 K (Hartree): -439.107864
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1742.8384765281
Atomization energy at 298.15 K (kcal/mol): -1752.700407972
Atomization enthalpy at 298.15 K (kcal/mol): -1762.776319985
Atomization free energy at 298.15 K (kcal/mol): -1621.268647922