Molecule SMILES: CC(O)CC1=CN=CO1
Rotational constants A, B, C (GHz): 4.46778, 0.91904, 0.78911
Dipole moment mu (Debye): 3.3068
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1426.2616
Zero-point vibrational energy (Hartree): 0.147737
Internal energy at 0 K (Hartree): -439.11924
Internal energy at 298.15 K (Hartree): -439.110512
Enthalpy at 298.15 K (Hartree): -439.109568
Free energy at 298.15 K (Hartree): -439.153379
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1771.5407381881
Atomization energy at 298.15 K (kcal/mol): -1782.0615540821
Atomization enthalpy at 298.15 K (kcal/mol): -1792.137466095
Atomization free energy at 298.15 K (kcal/mol): -1649.8297200571