Molecule SMILES: O=C1C2COC2C2CN12
Rotational constants A, B, C (GHz): 2.51098, 2.11501, 1.42947
Dipole moment mu (Debye): 2.8339
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 904.8211
Zero-point vibrational energy (Hartree): 0.126245
Internal energy at 0 K (Hartree): -437.862416
Internal energy at 298.15 K (Hartree): -437.855694
Enthalpy at 298.15 K (Hartree): -437.85475
Free energy at 298.15 K (Hartree): -437.89374
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1610.7239866861
Atomization energy at 298.15 K (kcal/mol): -1620.7264801461
Atomization enthalpy at 298.15 K (kcal/mol): -1629.6164001491
Atomization free energy at 298.15 K (kcal/mol): -1500.617492492