Molecule SMILES: COC1(C)CC(C1)C#N
Rotational constants A, B, C (GHz): 3.79087, 0.98158, 0.93299
Dipole moment mu (Debye): 3.7124
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1325.9378
Zero-point vibrational energy (Hartree): 0.169526
Internal energy at 0 K (Hartree): -403.150264
Internal energy at 298.15 K (Hartree): -403.140722
Enthalpy at 298.15 K (Hartree): -403.139777
Free energy at 298.15 K (Hartree): -403.184629
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -1927.3418102531
Atomization energy at 298.15 K (kcal/mol): -1939.1295668181
Atomization enthalpy at 298.15 K (kcal/mol): -1950.390843332
Atomization free energy at 298.15 K (kcal/mol): -1792.6576710561