Molecule SMILES: CC(O)C1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.54693, 1.3129, 1.22803
Dipole moment mu (Debye): 2.2299
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1174.9563
Zero-point vibrational energy (Hartree): 0.19311
Internal energy at 0 K (Hartree): -404.303296
Internal energy at 298.15 K (Hartree): -404.293809
Enthalpy at 298.15 K (Hartree): -404.292865
Free energy at 298.15 K (Hartree): -404.336942
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -2023.0281476271
Atomization energy at 298.15 K (kcal/mol): -2036.6275226751
Atomization enthalpy at 298.15 K (kcal/mol): -2049.075418708
Atomization free energy at 298.15 K (kcal/mol): -1874.5218676871