Molecule SMILES: CC1(CCCCO1)C#N
Rotational constants A, B, C (GHz): 2.26114, 1.45239, 1.35887
Dipole moment mu (Debye): 3.5065
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1105.0312
Zero-point vibrational energy (Hartree): 0.17188
Internal energy at 0 K (Hartree): -403.182633
Internal energy at 298.15 K (Hartree): -403.173971
Enthalpy at 298.15 K (Hartree): -403.173027
Free energy at 298.15 K (Hartree): -403.21547
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1947.6536490741
Atomization energy at 298.15 K (kcal/mol): -1959.9936135591
Atomization enthalpy at 298.15 K (kcal/mol): -1971.255517582
Atomization free energy at 298.15 K (kcal/mol): -1812.0106761251