Molecule SMILES: COCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 6.95624, 0.67426, 0.65029
Dipole moment mu (Debye): 4.883
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1699.0624
Zero-point vibrational energy (Hartree): 0.146336
Internal energy at 0 K (Hartree): -439.06133
Internal energy at 298.15 K (Hartree): -439.051889
Enthalpy at 298.15 K (Hartree): -439.050944
Free energy at 298.15 K (Hartree): -439.097084
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1735.2016919981
Atomization energy at 298.15 K (kcal/mol): -1745.2750939751
Atomization enthalpy at 298.15 K (kcal/mol): -1755.350378479
Atomization free energy at 298.15 K (kcal/mol): -1614.5041009021