Molecule SMILES: CC1CC1(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.21997, 1.42607, 1.10472
Dipole moment mu (Debye): 2.6489
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1168.1851
Zero-point vibrational energy (Hartree): 0.146554
Internal energy at 0 K (Hartree): -401.931444
Internal energy at 298.15 K (Hartree): -401.922465
Enthalpy at 298.15 K (Hartree): -401.921521
Free energy at 298.15 K (Hartree): -401.965321
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1790.372910787
Atomization energy at 298.15 K (kcal/mol): -1800.736849431
Atomization enthalpy at 298.15 K (kcal/mol): -1810.812761444
Atomization free energy at 298.15 K (kcal/mol): -1668.7535089701