Molecule SMILES: OC12COC1C2N1CC1
Rotational constants A, B, C (GHz): 3.09502, 1.34509, 1.13131
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1113.1272
Zero-point vibrational energy (Hartree): 0.146728
Internal energy at 0 K (Hartree): -438.984639
Internal energy at 298.15 K (Hartree): -438.97635
Enthalpy at 298.15 K (Hartree): -438.975406
Free energy at 298.15 K (Hartree): -439.017983
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1687.0773992791
Atomization energy at 298.15 K (kcal/mol): -1697.873691624
Atomization enthalpy at 298.15 K (kcal/mol): -1707.949603637
Atomization free energy at 298.15 K (kcal/mol): -1564.867511493