Molecule SMILES: N=C1OCC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.29234, 1.73854, 1.38889
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 926.7543
Zero-point vibrational energy (Hartree): 0.125627
Internal energy at 0 K (Hartree): -437.805954
Internal energy at 298.15 K (Hartree): -437.799372
Enthalpy at 298.15 K (Hartree): -437.798428
Free energy at 298.15 K (Hartree): -437.836783
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1575.293573528
Atomization energy at 298.15 K (kcal/mol): -1585.383918248
Atomization enthalpy at 298.15 K (kcal/mol): -1594.273838251
Atomization free energy at 298.15 K (kcal/mol): -1464.8764623791