Molecule SMILES: COC1(C)CC1CC#N
Rotational constants A, B, C (GHz): 3.32192, 0.88948, 0.80445
Dipole moment mu (Debye): 4.7578
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1482.6843
Zero-point vibrational energy (Hartree): 0.168636
Internal energy at 0 K (Hartree): -403.145664
Internal energy at 298.15 K (Hartree): -403.135569
Enthalpy at 298.15 K (Hartree): -403.134625
Free energy at 298.15 K (Hartree): -403.18119
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1924.4552688531
Atomization energy at 298.15 K (kcal/mol): -1935.896012941
Atomization enthalpy at 298.15 K (kcal/mol): -1947.157916964
Atomization free energy at 298.15 K (kcal/mol): -1790.4996676051