Molecule SMILES: CC(C#N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.77741, 1.31438, 1.04097
Dipole moment mu (Debye): 0.8534
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.3154
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1129.8158
Zero-point vibrational energy (Hartree): 0.110979
Internal energy at 0 K (Hartree): -416.80655
Internal energy at 298.15 K (Hartree): -416.797643
Enthalpy at 298.15 K (Hartree): -416.796699
Free energy at 298.15 K (Hartree): -416.840538
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1563.7392503111
Atomization energy at 298.15 K (kcal/mol): -1571.4820838621
Atomization enthalpy at 298.15 K (kcal/mol): -1579.77900786
Atomization free energy at 298.15 K (kcal/mol): -1461.937837732