Molecule SMILES: OC1C(O)C11CN2CC12
Rotational constants A, B, C (GHz): 3.20225, 1.26682, 1.15081
Dipole moment mu (Debye): 2.5451
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1114.6918
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -438.997807
Internal energy at 298.15 K (Hartree): -438.989574
Enthalpy at 298.15 K (Hartree): -438.98863
Free energy at 298.15 K (Hartree): -439.030458
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1695.3404377911
Atomization energy at 298.15 K (kcal/mol): -1706.17187064
Atomization enthalpy at 298.15 K (kcal/mol): -1716.247782653
Atomization free energy at 298.15 K (kcal/mol): -1572.695686268