Molecule SMILES: CC1N(CC1(C)O)C=O
Rotational constants A, B, C (GHz): 2.62794, 1.15664, 0.97579
Dipole moment mu (Debye): 4.3812
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1288.85
Zero-point vibrational energy (Hartree): 0.168491
Internal energy at 0 K (Hartree): -440.302163
Internal energy at 298.15 K (Hartree): -440.292197
Enthalpy at 298.15 K (Hartree): -440.291253
Free energy at 298.15 K (Hartree): -440.3373
Heat capacity at 298.15 K (cal/mol K): 36.31
Atomization energy at 0 K (kcal/mol): -1885.9839470811
Atomization energy at 298.15 K (kcal/mol): -1897.505012321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.766916344
Atomization free energy at 298.15 K (kcal/mol): -1751.5282211601