Molecule SMILES: CN=COCC(C)C=O
Rotational constants A, B, C (GHz): 4.26255, 0.61661, 0.55645
Dipole moment mu (Debye): 0.7215
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1988.2084
Zero-point vibrational energy (Hartree): 0.166937
Internal energy at 0 K (Hartree): -440.290797
Internal energy at 298.15 K (Hartree): -440.27989
Enthalpy at 298.15 K (Hartree): -440.278946
Free energy at 298.15 K (Hartree): -440.328598
Heat capacity at 298.15 K (cal/mol K): 36.677
Atomization energy at 0 K (kcal/mol): -1878.851679787
Atomization energy at 298.15 K (kcal/mol): -1889.782259058
Atomization enthalpy at 298.15 K (kcal/mol): -1901.044163081
Atomization free energy at 298.15 K (kcal/mol): -1746.067637842