Molecule SMILES: CC(C)(O)C1CN1C=O
Rotational constants A, B, C (GHz): 2.81615, 1.18681, 1.07944
Dipole moment mu (Debye): 4.4451
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1222.2261
Zero-point vibrational energy (Hartree): 0.167919
Internal energy at 0 K (Hartree): -440.28224
Internal energy at 298.15 K (Hartree): -440.272301
Enthalpy at 298.15 K (Hartree): -440.271357
Free energy at 298.15 K (Hartree): -440.316812
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -1873.4820852741
Atomization energy at 298.15 K (kcal/mol): -1885.0200932571
Atomization enthalpy at 298.15 K (kcal/mol): -1896.28199728
Atomization free energy at 298.15 K (kcal/mol): -1738.6718167681