Molecule SMILES: CC(O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.61382, 1.57293, 1.41599
Dipole moment mu (Debye): 2.183
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 973.3128
Zero-point vibrational energy (Hartree): 0.165295
Internal energy at 0 K (Hartree): -365.021559
Internal energy at 298.15 K (Hartree): -365.013284
Enthalpy at 298.15 K (Hartree): -365.01234
Free energy at 298.15 K (Hartree): -365.054184
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1750.4263153561
Atomization energy at 298.15 K (kcal/mol): -1762.119945571
Atomization enthalpy at 298.15 K (kcal/mol): -1772.789481098
Atomization free energy at 298.15 K (kcal/mol): -1623.777428904