Molecule SMILES: OCCC12CNC1CO2
Rotational constants A, B, C (GHz): 3.49171, 0.99283, 0.88447
Dipole moment mu (Debye): 2.3123
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1358.01
Zero-point vibrational energy (Hartree): 0.171
Internal energy at 0 K (Hartree): -440.226284
Internal energy at 298.15 K (Hartree): -440.217343
Enthalpy at 298.15 K (Hartree): -440.216399
Free energy at 298.15 K (Hartree): -440.260442
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1838.3691916701
Atomization energy at 298.15 K (kcal/mol): -1850.533453635
Atomization enthalpy at 298.15 K (kcal/mol): -1861.795357658
Atomization free energy at 298.15 K (kcal/mol): -1703.2991344381