Molecule SMILES: NC1CC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.85986, 1.53238, 1.09373
Dipole moment mu (Debye): 3.3831
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1098.3743
Zero-point vibrational energy (Hartree): 0.149497
Internal energy at 0 K (Hartree): -439.103936
Internal energy at 298.15 K (Hartree): -439.095923
Enthalpy at 298.15 K (Hartree): -439.094979
Free energy at 298.15 K (Hartree): -439.136562
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1761.937340452
Atomization energy at 298.15 K (kcal/mol): -1772.9068252811
Atomization enthalpy at 298.15 K (kcal/mol): -1782.982737294
Atomization free energy at 298.15 K (kcal/mol): -1639.2769012041