Molecule SMILES: COCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 1.7893, 1.40447, 0.90634
Dipole moment mu (Debye): 4.3569
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1319.7471
Zero-point vibrational energy (Hartree): 0.145317
Internal energy at 0 K (Hartree): -439.063628
Internal energy at 298.15 K (Hartree): -439.053906
Enthalpy at 298.15 K (Hartree): -439.052962
Free energy at 298.15 K (Hartree): -439.099515
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1736.6437076801
Atomization energy at 298.15 K (kcal/mol): -1746.5407796281
Atomization enthalpy at 298.15 K (kcal/mol): -1756.616691641
Atomization free energy at 298.15 K (kcal/mol): -1616.0295752811