Molecule SMILES: CC1OC(C)C11CN1C
Rotational constants A, B, C (GHz): 2.15328, 1.47145, 1.11265
Dipole moment mu (Debye): 1.6434
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1231.7595
Zero-point vibrational energy (Hartree): 0.191979
Internal energy at 0 K (Hartree): -404.309109
Internal energy at 298.15 K (Hartree): -404.299282
Enthalpy at 298.15 K (Hartree): -404.298338
Free energy at 298.15 K (Hartree): -404.343505
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -2026.675857444
Atomization energy at 298.15 K (kcal/mol): -2040.061879432
Atomization enthalpy at 298.15 K (kcal/mol): -2052.509775465
Atomization free energy at 298.15 K (kcal/mol): -1878.640209254