Molecule SMILES: CC1C(O)C1N(C)C=O
Rotational constants A, B, C (GHz): 2.4237, 1.26482, 1.00483
Dipole moment mu (Debye): 2.7378
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1249.7196
Zero-point vibrational energy (Hartree): 0.169221
Internal energy at 0 K (Hartree): -440.283741
Internal energy at 298.15 K (Hartree): -440.273658
Enthalpy at 298.15 K (Hartree): -440.272714
Free energy at 298.15 K (Hartree): -440.318785
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -1874.4239762831
Atomization energy at 298.15 K (kcal/mol): -1885.87162297
Atomization enthalpy at 298.15 K (kcal/mol): -1897.133526993
Atomization free energy at 298.15 K (kcal/mol): -1739.909892025