Molecule SMILES: CC1(C)NC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.92318, 1.11991, 1.05998
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1292.9199
Zero-point vibrational energy (Hartree): 0.192555
Internal energy at 0 K (Hartree): -404.318019
Internal energy at 298.15 K (Hartree): -404.308358
Enthalpy at 298.15 K (Hartree): -404.307414
Free energy at 298.15 K (Hartree): -404.35195
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -2032.266962634
Atomization energy at 298.15 K (kcal/mol): -2045.7571511161
Atomization enthalpy at 298.15 K (kcal/mol): -2058.205047149
Atomization free energy at 298.15 K (kcal/mol): -1883.939522759