Molecule SMILES: CC(O)CC12CCC1N2
Rotational constants A, B, C (GHz): 3.86989, 0.95638, 0.85964
Dipole moment mu (Debye): 3.3264
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1434.4847
Zero-point vibrational energy (Hartree): 0.194451
Internal energy at 0 K (Hartree): -404.315168
Internal energy at 298.15 K (Hartree): -404.30605
Enthalpy at 298.15 K (Hartree): -404.305106
Free energy at 298.15 K (Hartree): -404.349281
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -2030.4779344751
Atomization energy at 298.15 K (kcal/mol): -2044.3088603441
Atomization enthalpy at 298.15 K (kcal/mol): -2056.756756377
Atomization free energy at 298.15 K (kcal/mol): -1882.264701238