Molecule SMILES: CC(O)C12CCC1N2C
Rotational constants A, B, C (GHz): 2.53233, 1.35633, 1.1007
Dipole moment mu (Debye): 0.9789
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1222.3427
Zero-point vibrational energy (Hartree): 0.1927
Internal energy at 0 K (Hartree): -404.302849
Internal energy at 298.15 K (Hartree): -404.293114
Enthalpy at 298.15 K (Hartree): -404.292169
Free energy at 298.15 K (Hartree): -404.337161
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -2022.747651104
Atomization energy at 298.15 K (kcal/mol): -2036.19140392
Atomization enthalpy at 298.15 K (kcal/mol): -2048.638672444
Atomization free energy at 298.15 K (kcal/mol): -1874.659292158