Molecule SMILES: CC1(CO)NC1(C)C=O
Rotational constants A, B, C (GHz): 2.16177, 1.44433, 1.00441
Dipole moment mu (Debye): 1.9278
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1232.8503
Zero-point vibrational energy (Hartree): 0.167975
Internal energy at 0 K (Hartree): -440.271762
Internal energy at 298.15 K (Hartree): -440.261404
Enthalpy at 298.15 K (Hartree): -440.260459
Free energy at 298.15 K (Hartree): -440.306774
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -1866.9070459721
Atomization energy at 298.15 K (kcal/mol): -1878.182127684
Atomization enthalpy at 298.15 K (kcal/mol): -1889.443404198
Atomization free energy at 298.15 K (kcal/mol): -1732.3728814261