Molecule SMILES: OCCCC(O)C#N
Rotational constants A, B, C (GHz): 5.59981, 0.77543, 0.70614
Dipole moment mu (Debye): 3.6196
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1517.4927
Zero-point vibrational energy (Hartree): 0.140351
Internal energy at 0 K (Hartree): -401.000553
Internal energy at 298.15 K (Hartree): -400.991022
Enthalpy at 298.15 K (Hartree): -400.990078
Free energy at 298.15 K (Hartree): -401.03565
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1600.9116284531
Atomization energy at 298.15 K (kcal/mol): -1610.0393743671
Atomization enthalpy at 298.15 K (kcal/mol): -1619.522917884
Atomization free energy at 298.15 K (kcal/mol): -1488.928882349