Molecule SMILES: COC12C3NC1COC23
Rotational constants A, B, C (GHz): 2.83425, 1.58804, 1.41715
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 993.6277
Zero-point vibrational energy (Hartree): 0.148636
Internal energy at 0 K (Hartree): -439.013991
Internal energy at 298.15 K (Hartree): -439.00637
Enthalpy at 298.15 K (Hartree): -439.005426
Free energy at 298.15 K (Hartree): -439.046293
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1705.496043447
Atomization energy at 298.15 K (kcal/mol): -1716.711511804
Atomization enthalpy at 298.15 K (kcal/mol): -1726.787423817
Atomization free energy at 298.15 K (kcal/mol): -1582.632291283