Molecule SMILES: CCOCCC(N)C#N
Rotational constants A, B, C (GHz): 4.71937, 0.55012, 0.50894
Dipole moment mu (Debye): 3.5697
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 2154.2644
Zero-point vibrational energy (Hartree): 0.181183
Internal energy at 0 K (Hartree): -420.409437
Internal energy at 298.15 K (Hartree): -420.398446
Enthalpy at 298.15 K (Hartree): -420.397502
Free energy at 298.15 K (Hartree): -420.446933
Heat capacity at 298.15 K (cal/mol K): 37.815
Atomization energy at 0 K (kcal/mol): -1941.0284090521
Atomization energy at 298.15 K (kcal/mol): -1952.7948303111
Atomization enthalpy at 298.15 K (kcal/mol): -1964.649730339
Atomization free energy at 298.15 K (kcal/mol): -1801.315412729