Molecule SMILES: CC1CCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.31909, 0.95614, 0.82482
Dipole moment mu (Debye): 3.9284
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1394.9554
Zero-point vibrational energy (Hartree): 0.172316
Internal energy at 0 K (Hartree): -403.185137
Internal energy at 298.15 K (Hartree): -403.176458
Enthalpy at 298.15 K (Hartree): -403.175514
Free energy at 298.15 K (Hartree): -403.218367
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1949.2249316101
Atomization energy at 298.15 K (kcal/mol): -1961.5542284421
Atomization enthalpy at 298.15 K (kcal/mol): -1972.816132465
Atomization free energy at 298.15 K (kcal/mol): -1813.8285696981