Molecule SMILES: COC(C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.16339, 1.47396, 1.00762
Dipole moment mu (Debye): 4.0449
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1235.8498
Zero-point vibrational energy (Hartree): 0.169431
Internal energy at 0 K (Hartree): -403.145066
Internal energy at 298.15 K (Hartree): -403.135143
Enthalpy at 298.15 K (Hartree): -403.134199
Free energy at 298.15 K (Hartree): -403.18025
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1924.0800184711
Atomization energy at 298.15 K (kcal/mol): -1935.6286941071
Atomization enthalpy at 298.15 K (kcal/mol): -1946.89059813
Atomization free energy at 298.15 K (kcal/mol): -1789.9098091451