Molecule SMILES: O=COC1CNCCO1
Rotational constants A, B, C (GHz): 4.37079, 0.92231, 0.79973
Dipole moment mu (Debye): 4.7901
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1393.9522
Zero-point vibrational energy (Hartree): 0.148756
Internal energy at 0 K (Hartree): -476.237441
Internal energy at 298.15 K (Hartree): -476.229134
Enthalpy at 298.15 K (Hartree): -476.22819
Free energy at 298.15 K (Hartree): -476.27097
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1709.037076734
Atomization energy at 298.15 K (kcal/mol): -1719.8214464081
Atomization enthalpy at 298.15 K (kcal/mol): -1729.897358421
Atomization free energy at 298.15 K (kcal/mol): -1586.687254441