Molecule SMILES: C1N=COC2C3OC1C23
Rotational constants A, B, C (GHz): 2.69572, 2.14675, 1.49654
Dipole moment mu (Debye): 2.9585
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 878.8056
Zero-point vibrational energy (Hartree): 0.126459
Internal energy at 0 K (Hartree): -437.834429
Internal energy at 298.15 K (Hartree): -437.827866
Enthalpy at 298.15 K (Hartree): -437.826922
Free energy at 298.15 K (Hartree): -437.865364
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1593.161892303
Atomization energy at 298.15 K (kcal/mol): -1603.264159694
Atomization enthalpy at 298.15 K (kcal/mol): -1612.154079697
Atomization free energy at 298.15 K (kcal/mol): -1482.811297108