Molecule SMILES: CC1(C)C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.04027, 1.03426, 0.97798
Dipole moment mu (Debye): 3.4823
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1314.0275
Zero-point vibrational energy (Hartree): 0.168969
Internal energy at 0 K (Hartree): -403.15451
Internal energy at 298.15 K (Hartree): -403.144444
Enthalpy at 298.15 K (Hartree): -403.1435
Free energy at 298.15 K (Hartree): -403.189476
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -1930.0062134671
Atomization energy at 298.15 K (kcal/mol): -1941.4651553161
Atomization enthalpy at 298.15 K (kcal/mol): -1952.727059339
Atomization free energy at 298.15 K (kcal/mol): -1795.699207179