Molecule SMILES: CC(C)(O)C1CN1
Rotational constants A, B, C (GHz): 3.97959, 2.12421, 1.96692
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 768.9943
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -326.955365
Internal energy at 298.15 K (Hartree): -326.947177
Enthalpy at 298.15 K (Hartree): -326.946232
Free energy at 298.15 K (Hartree): -326.987038
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1612.737035558
Atomization energy at 298.15 K (kcal/mol): -1623.596078803
Atomization enthalpy at 298.15 K (kcal/mol): -1633.672618325
Atomization free energy at 298.15 K (kcal/mol): -1494.617878943