Molecule SMILES: COC1(C)C(C)C1C#N
Rotational constants A, B, C (GHz): 1.92367, 1.52196, 1.20439
Dipole moment mu (Debye): 4.2712
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1178.3413
Zero-point vibrational energy (Hartree): 0.168377
Internal energy at 0 K (Hartree): -403.149885
Internal energy at 298.15 K (Hartree): -403.139624
Enthalpy at 298.15 K (Hartree): -403.13868
Free energy at 298.15 K (Hartree): -403.184696
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -1927.1039843421
Atomization energy at 298.15 K (kcal/mol): -1938.4405619361
Atomization enthalpy at 298.15 K (kcal/mol): -1949.702465959
Atomization free energy at 298.15 K (kcal/mol): -1792.699714159