Molecule SMILES: COC(C)(C)C(C)C#N
Rotational constants A, B, C (GHz): 2.62289, 1.15289, 0.99203
Dipole moment mu (Debye): 3.8564
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1312.8481
Zero-point vibrational energy (Hartree): 0.190658
Internal energy at 0 K (Hartree): -404.366107
Internal energy at 298.15 K (Hartree): -404.354976
Enthalpy at 298.15 K (Hartree): -404.354032
Free energy at 298.15 K (Hartree): -404.402129
Heat capacity at 298.15 K (cal/mol K): 40.264
Atomization energy at 0 K (kcal/mol): -2062.4426154261
Atomization energy at 298.15 K (kcal/mol): -2075.0103656781
Atomization enthalpy at 298.15 K (kcal/mol): -2087.458261711
Atomization free energy at 298.15 K (kcal/mol): -1915.42729687