Molecule SMILES: O=C1CC2COCC1N2
Rotational constants A, B, C (GHz): 2.57844, 1.76815, 1.5564
Dipole moment mu (Debye): 2.7563
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 935.9383
Zero-point vibrational energy (Hartree): 0.151158
Internal energy at 0 K (Hartree): -439.104022
Internal energy at 298.15 K (Hartree): -439.097101
Enthalpy at 298.15 K (Hartree): -439.096157
Free energy at 298.15 K (Hartree): -439.135252
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1761.9913062261
Atomization energy at 298.15 K (kcal/mol): -1773.6460308831
Atomization enthalpy at 298.15 K (kcal/mol): -1783.721942896
Atomization free energy at 298.15 K (kcal/mol): -1638.454864414