Molecule SMILES: CC(O)C1CC2C1N2C
Rotational constants A, B, C (GHz): 3.23316, 1.02476, 0.94522
Dipole moment mu (Debye): 2.121
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1365.3259
Zero-point vibrational energy (Hartree): 0.192988
Internal energy at 0 K (Hartree): -404.29808
Internal energy at 298.15 K (Hartree): -404.288522
Enthalpy at 298.15 K (Hartree): -404.287578
Free energy at 298.15 K (Hartree): -404.332205
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -2019.7550606831
Atomization energy at 298.15 K (kcal/mol): -2033.309882592
Atomization enthalpy at 298.15 K (kcal/mol): -2045.757778625
Atomization free energy at 298.15 K (kcal/mol): -1871.549357554