Molecule SMILES: CC(C)C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.61877, 1.24001, 1.06575
Dipole moment mu (Debye): 2.0953
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1264.9894
Zero-point vibrational energy (Hartree): 0.193178
Internal energy at 0 K (Hartree): -404.304679
Internal energy at 298.15 K (Hartree): -404.294939
Enthalpy at 298.15 K (Hartree): -404.293995
Free energy at 298.15 K (Hartree): -404.339475
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -2023.8959925741
Atomization energy at 298.15 K (kcal/mol): -2037.3366078451
Atomization enthalpy at 298.15 K (kcal/mol): -2049.784503878
Atomization free energy at 298.15 K (kcal/mol): -1876.1113479841