Molecule SMILES: COC1(C)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.97534, 1.21493, 1.01368
Dipole moment mu (Debye): 4.1914
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1211.5049
Zero-point vibrational energy (Hartree): 0.143837
Internal energy at 0 K (Hartree): -439.064433
Internal energy at 298.15 K (Hartree): -439.054383
Enthalpy at 298.15 K (Hartree): -439.053439
Free energy at 298.15 K (Hartree): -439.099084
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1737.1488524251
Atomization energy at 298.15 K (kcal/mol): -1746.840101421
Atomization enthalpy at 298.15 K (kcal/mol): -1756.9160134341
Atomization free energy at 298.15 K (kcal/mol): -1615.759118902