Molecule SMILES: COCC(OC)C#N
Rotational constants A, B, C (GHz): 3.37492, 1.32187, 1.00979
Dipole moment mu (Debye): 2.4085
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1165.4012
Zero-point vibrational energy (Hartree): 0.13962
Internal energy at 0 K (Hartree): -400.980435
Internal energy at 298.15 K (Hartree): -400.970778
Enthalpy at 298.15 K (Hartree): -400.969834
Free energy at 298.15 K (Hartree): -401.015739
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1588.2874023911
Atomization energy at 298.15 K (kcal/mol): -1597.3360821711
Atomization enthalpy at 298.15 K (kcal/mol): -1606.819625688
Atomization free energy at 298.15 K (kcal/mol): -1476.43455065