Molecule SMILES: CC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.75564, 2.15322, 1.86417
Dipole moment mu (Debye): 0.5521
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 781.4365
Zero-point vibrational energy (Hartree): 0.143019
Internal energy at 0 K (Hartree): -363.777646
Internal energy at 298.15 K (Hartree): -363.771003
Enthalpy at 298.15 K (Hartree): -363.770059
Free energy at 298.15 K (Hartree): -363.808119
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1597.7113325531
Atomization energy at 298.15 K (kcal/mol): -1608.651951968
Atomization enthalpy at 298.15 K (kcal/mol): -1618.135495485
Atomization free energy at 298.15 K (kcal/mol): -1483.083008505