Molecule SMILES: COCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.83301, 1.00123, 0.8136
Dipole moment mu (Debye): 4.2371
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1432.252
Zero-point vibrational energy (Hartree): 0.145723
Internal energy at 0 K (Hartree): -439.056835
Internal energy at 298.15 K (Hartree): -439.047142
Enthalpy at 298.15 K (Hartree): -439.046198
Free energy at 298.15 K (Hartree): -439.092509
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1732.381039043
Atomization energy at 298.15 K (kcal/mol): -1742.2963087521
Atomization enthalpy at 298.15 K (kcal/mol): -1752.372220765
Atomization free energy at 298.15 K (kcal/mol): -1611.633247227