Molecule SMILES: CC1N=COC2C(O)C12
Rotational constants A, B, C (GHz): 2.30959, 1.84972, 1.4528
Dipole moment mu (Debye): 1.9537
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 976.8316
Zero-point vibrational energy (Hartree): 0.148591
Internal energy at 0 K (Hartree): -439.070877
Internal energy at 298.15 K (Hartree): -439.062882
Enthalpy at 298.15 K (Hartree): -439.061938
Free energy at 298.15 K (Hartree): -439.10315
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1741.192520421
Atomization energy at 298.15 K (kcal/mol): -1752.173300412
Atomization enthalpy at 298.15 K (kcal/mol): -1762.249212425
Atomization free energy at 298.15 K (kcal/mol): -1618.310570496