Molecule SMILES: OC12COC1CC1NC21
Rotational constants A, B, C (GHz): 2.43686, 1.83593, 1.56109
Dipole moment mu (Debye): 3.7711
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 938.9725
Zero-point vibrational energy (Hartree): 0.149093
Internal energy at 0 K (Hartree): -439.042271
Internal energy at 298.15 K (Hartree): -439.034929
Enthalpy at 298.15 K (Hartree): -439.033985
Free energy at 298.15 K (Hartree): -439.073689
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1723.2419979671
Atomization energy at 298.15 K (kcal/mol): -1734.632541335
Atomization enthalpy at 298.15 K (kcal/mol): -1744.708453348
Atomization free energy at 298.15 K (kcal/mol): -1599.823527847