Molecule SMILES: COC1C(C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.06374, 1.33733, 1.04618
Dipole moment mu (Debye): 4.5584
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1245.0442
Zero-point vibrational energy (Hartree): 0.157619
Internal energy at 0 K (Hartree): -419.188235
Internal energy at 298.15 K (Hartree): -419.178015
Enthalpy at 298.15 K (Hartree): -419.177071
Free energy at 298.15 K (Hartree): -419.223309
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -1802.5647831481
Atomization energy at 298.15 K (kcal/mol): -1813.037908358
Atomization enthalpy at 298.15 K (kcal/mol): -1823.706816376
Atomization free energy at 298.15 K (kcal/mol): -1674.7029217991