Molecule SMILES: C1C2CN=C3OCOC123
Rotational constants A, B, C (GHz): 3.17522, 1.87635, 1.35267
Dipole moment mu (Debye): 2.6105
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 925.3189
Zero-point vibrational energy (Hartree): 0.12686
Internal energy at 0 K (Hartree): -437.869832
Internal energy at 298.15 K (Hartree): -437.863268
Enthalpy at 298.15 K (Hartree): -437.862324
Free energy at 298.15 K (Hartree): -437.900634
Heat capacity at 298.15 K (cal/mol K): 26.2
Atomization energy at 0 K (kcal/mol): -1615.37759343
Atomization energy at 298.15 K (kcal/mol): -1625.479233312
Atomization enthalpy at 298.15 K (kcal/mol): -1634.369153315
Atomization free energy at 298.15 K (kcal/mol): -1504.943539538