Molecule SMILES: COC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.37261, 1.35304, 1.32826
Dipole moment mu (Debye): 3.6282
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1025.5351
Zero-point vibrational energy (Hartree): 0.140561
Internal energy at 0 K (Hartree): -363.856719
Internal energy at 298.15 K (Hartree): -363.847972
Enthalpy at 298.15 K (Hartree): -363.847028
Free energy at 298.15 K (Hartree): -363.889863
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1647.3303517101
Atomization energy at 298.15 K (kcal/mol): -1656.950692189
Atomization enthalpy at 298.15 K (kcal/mol): -1666.434235706
Atomization free energy at 298.15 K (kcal/mol): -1534.378104201