Molecule SMILES: CN=C1OC2C(O)CC12
Rotational constants A, B, C (GHz): 3.36376, 1.188, 1.07207
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1188.1238
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -439.060133
Internal energy at 298.15 K (Hartree): -439.051689
Enthalpy at 298.15 K (Hartree): -439.050745
Free energy at 298.15 K (Hartree): -439.093662
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1734.4505637251
Atomization energy at 298.15 K (kcal/mol): -1745.149592175
Atomization enthalpy at 298.15 K (kcal/mol): -1755.225504188
Atomization free energy at 298.15 K (kcal/mol): -1612.356765104