Molecule SMILES: CC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.52765, 2.28827, 1.35496
Dipole moment mu (Debye): 1.7206
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 895.5352
Zero-point vibrational energy (Hartree): 0.116723
Internal energy at 0 K (Hartree): -399.803825
Internal energy at 298.15 K (Hartree): -399.79563
Enthalpy at 298.15 K (Hartree): -399.794686
Free energy at 298.15 K (Hartree): -399.83685
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1477.8056578151
Atomization energy at 298.15 K (kcal/mol): -1485.994650265
Atomization enthalpy at 298.15 K (kcal/mol): -1494.292201772
Atomization free energy at 298.15 K (kcal/mol): -1377.893674835