Molecule SMILES: CC(C)C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.45851, 1.27164, 1.07514
Dipole moment mu (Debye): 2.3044
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1259.4173
Zero-point vibrational energy (Hartree): 0.193253
Internal energy at 0 K (Hartree): -404.300197
Internal energy at 298.15 K (Hartree): -404.290541
Enthalpy at 298.15 K (Hartree): -404.289597
Free energy at 298.15 K (Hartree): -404.334822
Heat capacity at 298.15 K (cal/mol K): 36.396
Atomization energy at 0 K (kcal/mol): -2021.0834972361
Atomization energy at 298.15 K (kcal/mol): -2034.5768232631
Atomization enthalpy at 298.15 K (kcal/mol): -2047.024719296
Atomization free energy at 298.15 K (kcal/mol): -1873.191548607