Molecule SMILES: C1CC(C1)(CCO)C#N
Rotational constants A, B, C (GHz): 2.09884, 1.19621, 0.89437
Dipole moment mu (Debye): 3.2104
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1362.0641
Zero-point vibrational energy (Hartree): 0.170607
Internal energy at 0 K (Hartree): -403.149765
Internal energy at 298.15 K (Hartree): -403.140124
Enthalpy at 298.15 K (Hartree): -403.13918
Free energy at 298.15 K (Hartree): -403.18467
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1927.0286832621
Atomization energy at 298.15 K (kcal/mol): -1938.7543164361
Atomization enthalpy at 298.15 K (kcal/mol): -1950.016220459
Atomization free energy at 298.15 K (kcal/mol): -1792.6833989251