Molecule SMILES: CC12OC(=N)C3C1OC23
Rotational constants A, B, C (GHz): 3.19097, 1.73332, 1.28825
Dipole moment mu (Debye): 1.8754
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 962.2099
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -437.835634
Internal energy at 298.15 K (Hartree): -437.828708
Enthalpy at 298.15 K (Hartree): -437.827764
Free energy at 298.15 K (Hartree): -437.866676
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1593.9180406481
Atomization energy at 298.15 K (kcal/mol): -1603.792522272
Atomization enthalpy at 298.15 K (kcal/mol): -1612.682442275
Atomization free energy at 298.15 K (kcal/mol): -1483.634588916