Molecule SMILES: CC1(CO1)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.54125, 1.01628, 0.85808
Dipole moment mu (Debye): 5.2593
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1315.391
Zero-point vibrational energy (Hartree): 0.121179
Internal energy at 0 K (Hartree): -437.894827
Internal energy at 298.15 K (Hartree): -437.885524
Enthalpy at 298.15 K (Hartree): -437.884579
Free energy at 298.15 K (Hartree): -437.929892
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1631.0621808851
Atomization energy at 298.15 K (kcal/mol): -1639.445073616
Atomization enthalpy at 298.15 K (kcal/mol): -1648.33436611
Atomization free energy at 298.15 K (kcal/mol): -1523.30319786