Molecule SMILES: O=CC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.08359, 1.61672, 1.40257
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 942.4041
Zero-point vibrational energy (Hartree): 0.124086
Internal energy at 0 K (Hartree): -437.796938
Internal energy at 298.15 K (Hartree): -437.789856
Enthalpy at 298.15 K (Hartree): -437.788911
Free energy at 298.15 K (Hartree): -437.828593
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1569.6359523841
Atomization energy at 298.15 K (kcal/mol): -1579.412542604
Atomization enthalpy at 298.15 K (kcal/mol): -1588.301835098
Atomization free energy at 298.15 K (kcal/mol): -1459.737163669