Molecule SMILES: O=C1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 5.40572, 1.82519, 1.7356
Dipole moment mu (Debye): 3.4044
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 746.9914
Zero-point vibrational energy (Hartree): 0.095472
Internal energy at 0 K (Hartree): -398.450034
Internal energy at 298.15 K (Hartree): -398.444224
Enthalpy at 298.15 K (Hartree): -398.443279
Free energy at 298.15 K (Hartree): -398.479798
Heat capacity at 298.15 K (cal/mol K): 23.011
Atomization energy at 0 K (kcal/mol): -1256.1412411101
Atomization energy at 298.15 K (kcal/mol): -1264.049737037
Atomization enthalpy at 298.15 K (kcal/mol): -1271.160669025
Atomization free energy at 298.15 K (kcal/mol): -1167.553913053