Molecule SMILES: CC(CO)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.02897, 1.47313, 1.11152
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1144.8238
Zero-point vibrational energy (Hartree): 0.134198
Internal energy at 0 K (Hartree): -455.191249
Internal energy at 298.15 K (Hartree): -455.181144
Enthalpy at 298.15 K (Hartree): -455.180199
Free energy at 298.15 K (Hartree): -455.226449
Heat capacity at 298.15 K (cal/mol K): 36.12
Atomization energy at 0 K (kcal/mol): -1668.1228624251
Atomization energy at 298.15 K (kcal/mol): -1676.8904181731
Atomization enthalpy at 298.15 K (kcal/mol): -1686.3727066721
Atomization free energy at 298.15 K (kcal/mol): -1553.4550053101