Molecule SMILES: CC(CCO)CC#N
Rotational constants A, B, C (GHz): 5.97173, 0.79309, 0.73726
Dipole moment mu (Debye): 3.9757
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1494.9201
Zero-point vibrational energy (Hartree): 0.163948
Internal energy at 0 K (Hartree): -365.080363
Internal energy at 298.15 K (Hartree): -365.070625
Enthalpy at 298.15 K (Hartree): -365.069681
Free energy at 298.15 K (Hartree): -365.115478
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1787.326354592
Atomization energy at 298.15 K (kcal/mol): -1798.1019391401
Atomization enthalpy at 298.15 K (kcal/mol): -1808.771474667
Atomization free energy at 298.15 K (kcal/mol): -1662.23996555