Molecule SMILES: CC1(CN1)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.0677, 1.67975, 1.25503
Dipole moment mu (Debye): 3.736
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1090.5553
Zero-point vibrational energy (Hartree): 0.158126
Internal energy at 0 K (Hartree): -419.161028
Internal energy at 298.15 K (Hartree): -419.151973
Enthalpy at 298.15 K (Hartree): -419.151028
Free energy at 298.15 K (Hartree): -419.194968
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1785.492145785
Atomization energy at 298.15 K (kcal/mol): -1796.69631898
Atomization enthalpy at 298.15 K (kcal/mol): -1807.364599489
Atomization free energy at 298.15 K (kcal/mol): -1656.9186892301