Molecule SMILES: CC(C)OCCC#N
Rotational constants A, B, C (GHz): 6.11831, 0.77196, 0.71538
Dipole moment mu (Debye): 4.0254
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1566.5869
Zero-point vibrational energy (Hartree): 0.163215
Internal energy at 0 K (Hartree): -365.081397
Internal energy at 298.15 K (Hartree): -365.071668
Enthalpy at 298.15 K (Hartree): -365.070724
Free energy at 298.15 K (Hartree): -365.116942
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1787.975198898
Atomization energy at 298.15 K (kcal/mol): -1798.756431027
Atomization enthalpy at 298.15 K (kcal/mol): -1809.425966554
Atomization free energy at 298.15 K (kcal/mol): -1663.158638726