Molecule SMILES: CC(C)C1OC1C1CN1
Rotational constants A, B, C (GHz): 2.92142, 1.01929, 0.97311
Dipole moment mu (Debye): 1.6939
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1380.217
Zero-point vibrational energy (Hartree): 0.193346
Internal energy at 0 K (Hartree): -404.307413
Internal energy at 298.15 K (Hartree): -404.297635
Enthalpy at 298.15 K (Hartree): -404.296691
Free energy at 298.15 K (Hartree): -404.342499
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -2025.6116021801
Atomization energy at 298.15 K (kcal/mol): -2039.0283721091
Atomization enthalpy at 298.15 K (kcal/mol): -2051.476268142
Atomization free energy at 298.15 K (kcal/mol): -1878.0089352