Molecule SMILES: CCCOCC(N)C#N
Rotational constants A, B, C (GHz): 5.26466, 0.55849, 0.52109
Dipole moment mu (Debye): 4.8551
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 2115.2855
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -420.408349
Internal energy at 298.15 K (Hartree): -420.39739
Enthalpy at 298.15 K (Hartree): -420.396446
Free energy at 298.15 K (Hartree): -420.445685
Heat capacity at 298.15 K (cal/mol K): 37.799
Atomization energy at 0 K (kcal/mol): -1940.3456792601
Atomization energy at 298.15 K (kcal/mol): -1952.132180807
Atomization enthalpy at 298.15 K (kcal/mol): -1963.987080835
Atomization free energy at 298.15 K (kcal/mol): -1800.5322814971