Molecule SMILES: CC(O)CC1CN=CO1
Rotational constants A, B, C (GHz): 3.9041, 0.84543, 0.83449
Dipole moment mu (Debye): 2.4762
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1472.9809
Zero-point vibrational energy (Hartree): 0.170908
Internal energy at 0 K (Hartree): -440.302873
Internal energy at 298.15 K (Hartree): -440.293599
Enthalpy at 298.15 K (Hartree): -440.292654
Free energy at 298.15 K (Hartree): -440.33781
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1886.4294784711
Atomization energy at 298.15 K (kcal/mol): -1898.384779939
Atomization enthalpy at 298.15 K (kcal/mol): -1909.646056453
Atomization free energy at 298.15 K (kcal/mol): -1751.8482507501