Molecule SMILES: CCCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.72862, 0.94643, 0.77351
Dipole moment mu (Debye): 3.994
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1534.8295
Zero-point vibrational energy (Hartree): 0.169542
Internal energy at 0 K (Hartree): -403.14588
Internal energy at 298.15 K (Hartree): -403.135952
Enthalpy at 298.15 K (Hartree): -403.135008
Free energy at 298.15 K (Hartree): -403.181637
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1924.590810797
Atomization energy at 298.15 K (kcal/mol): -1936.136348888
Atomization enthalpy at 298.15 K (kcal/mol): -1947.398252911
Atomization free energy at 298.15 K (kcal/mol): -1790.7801641281