Molecule SMILES: C#CCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.34642, 0.79907, 0.68432
Dipole moment mu (Debye): 3.6389
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1575.6636
Zero-point vibrational energy (Hartree): 0.122045
Internal energy at 0 K (Hartree): -400.702054
Internal energy at 298.15 K (Hartree): -400.692876
Enthalpy at 298.15 K (Hartree): -400.691932
Free energy at 298.15 K (Hartree): -400.737104
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1646.771241191
Atomization energy at 298.15 K (kcal/mol): -1655.2332000561
Atomization enthalpy at 298.15 K (kcal/mol): -1664.123120059
Atomization free energy at 298.15 K (kcal/mol): -1539.258869203