Molecule SMILES: CC1(CCCOC1)C#N
Rotational constants A, B, C (GHz): 2.27626, 1.41897, 1.33507
Dipole moment mu (Debye): 4.5292
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1113.494
Zero-point vibrational energy (Hartree): 0.172268
Internal energy at 0 K (Hartree): -403.179846
Internal energy at 298.15 K (Hartree): -403.171225
Enthalpy at 298.15 K (Hartree): -403.170281
Free energy at 298.15 K (Hartree): -403.21267
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1945.9047814911
Atomization energy at 298.15 K (kcal/mol): -1958.2704738451
Atomization enthalpy at 298.15 K (kcal/mol): -1969.532377868
Atomization free energy at 298.15 K (kcal/mol): -1810.2536509251