Molecule SMILES: CC1(O)CC11CC2CN12
Rotational constants A, B, C (GHz): 2.90602, 1.43042, 1.27961
Dipole moment mu (Debye): 2.1259
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1085.1189
Zero-point vibrational energy (Hartree): 0.169589
Internal energy at 0 K (Hartree): -403.084317
Internal energy at 298.15 K (Hartree): -403.075602
Enthalpy at 298.15 K (Hartree): -403.074658
Free energy at 298.15 K (Hartree): -403.117131
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1885.9594742301
Atomization energy at 298.15 K (kcal/mol): -1898.266180738
Atomization enthalpy at 298.15 K (kcal/mol): -1909.528084761
Atomization free energy at 298.15 K (kcal/mol): -1750.302068574