Molecule SMILES: CC1(CO1)C(CO)C#N
Rotational constants A, B, C (GHz): 2.23051, 1.23803, 0.99999
Dipole moment mu (Debye): 2.036
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1248.634
Zero-point vibrational energy (Hartree): 0.145481
Internal energy at 0 K (Hartree): -439.074439
Internal energy at 298.15 K (Hartree): -439.064699
Enthalpy at 298.15 K (Hartree): -439.063755
Free energy at 298.15 K (Hartree): -439.109527
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1743.4277074791
Atomization energy at 298.15 K (kcal/mol): -1753.3134842651
Atomization enthalpy at 298.15 K (kcal/mol): -1763.389396278
Atomization free energy at 298.15 K (kcal/mol): -1622.312195389