Molecule SMILES: CC1CC1N(C)C=O
Rotational constants A, B, C (GHz): 3.50339, 1.37729, 1.2151
Dipole moment mu (Debye): 3.8401
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1072.6568
Zero-point vibrational energy (Hartree): 0.164831
Internal energy at 0 K (Hartree): -365.074864
Internal energy at 298.15 K (Hartree): -365.066005
Enthalpy at 298.15 K (Hartree): -365.065061
Free energy at 298.15 K (Hartree): -365.108322
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1783.875682601
Atomization energy at 298.15 K (kcal/mol): -1795.2028475601
Atomization enthalpy at 298.15 K (kcal/mol): -1805.872383087
Atomization free energy at 298.15 K (kcal/mol): -1657.749511146