Molecule SMILES: CCC1CN(C)C1C=O
Rotational constants A, B, C (GHz): 2.06692, 1.25955, 0.86107
Dipole moment mu (Debye): 2.5817
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1419.5699
Zero-point vibrational energy (Hartree): 0.191897
Internal energy at 0 K (Hartree): -404.331535
Internal energy at 298.15 K (Hartree): -404.321226
Enthalpy at 298.15 K (Hartree): -404.320281
Free energy at 298.15 K (Hartree): -404.367537
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -2040.748374278
Atomization energy at 298.15 K (kcal/mol): -2053.8319369281
Atomization enthalpy at 298.15 K (kcal/mol): -2066.279205452
Atomization free energy at 298.15 K (kcal/mol): -1893.7205055421