Molecule SMILES: CCOCCOCC#N
Rotational constants A, B, C (GHz): 2.04209, 1.26568, 0.88594
Dipole moment mu (Debye): 3.1581
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1367.1819
Zero-point vibrational energy (Hartree): 0.168696
Internal energy at 0 K (Hartree): -440.276416
Internal energy at 298.15 K (Hartree): -440.265992
Enthalpy at 298.15 K (Hartree): -440.265048
Free energy at 298.15 K (Hartree): -440.312964
Heat capacity at 298.15 K (cal/mol K): 35.857
Atomization energy at 0 K (kcal/mol): -1869.8274728581
Atomization energy at 298.15 K (kcal/mol): -1881.061138976
Atomization enthalpy at 298.15 K (kcal/mol): -1892.323042999
Atomization free energy at 298.15 K (kcal/mol): -1736.257162136