Molecule SMILES: CC(CC1CC1O)C#N
Rotational constants A, B, C (GHz): 3.25707, 0.82794, 0.7184
Dipole moment mu (Debye): 5.4551
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1575.1552
Zero-point vibrational energy (Hartree): 0.169572
Internal energy at 0 K (Hartree): -403.14814
Internal energy at 298.15 K (Hartree): -403.13819
Enthalpy at 298.15 K (Hartree): -403.137246
Free energy at 298.15 K (Hartree): -403.183705
Heat capacity at 298.15 K (cal/mol K): 36.134
Atomization energy at 0 K (kcal/mol): -1926.0089811371
Atomization energy at 298.15 K (kcal/mol): -1937.5407140301
Atomization enthalpy at 298.15 K (kcal/mol): -1948.802618053
Atomization free energy at 298.15 K (kcal/mol): -1792.07785274