Molecule SMILES: CCOCCC(O)C#N
Rotational constants A, B, C (GHz): 4.84634, 0.55026, 0.51044
Dipole moment mu (Debye): 3.8307
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 2127.8687
Zero-point vibrational energy (Hartree): 0.168261
Internal energy at 0 K (Hartree): -440.286547
Internal energy at 298.15 K (Hartree): -440.275705
Enthalpy at 298.15 K (Hartree): -440.27476
Free energy at 298.15 K (Hartree): -440.323877
Heat capacity at 298.15 K (cal/mol K): 37.081
Atomization energy at 0 K (kcal/mol): -1876.1847665371
Atomization energy at 298.15 K (kcal/mol): -1887.156133893
Atomization enthalpy at 298.15 K (kcal/mol): -1898.417410407
Atomization free energy at 298.15 K (kcal/mol): -1743.105167853