Molecule SMILES: OC1CC11N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.86151, 1.41267, 1.28694
Dipole moment mu (Debye): 3.1068
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1052.0211
Zero-point vibrational energy (Hartree): 0.146739
Internal energy at 0 K (Hartree): -438.975432
Internal energy at 298.15 K (Hartree): -438.967249
Enthalpy at 298.15 K (Hartree): -438.966305
Free energy at 298.15 K (Hartree): -439.007751
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1681.2999239161
Atomization energy at 298.15 K (kcal/mol): -1692.1627322151
Atomization enthalpy at 298.15 K (kcal/mol): -1702.238644228
Atomization free energy at 298.15 K (kcal/mol): -1558.446839405