Molecule SMILES: OC1COC2C3CN3C12
Rotational constants A, B, C (GHz): 2.65926, 1.93427, 1.48242
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 924.393
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -439.023619
Internal energy at 298.15 K (Hartree): -439.016416
Enthalpy at 298.15 K (Hartree): -439.015472
Free energy at 298.15 K (Hartree): -439.055028
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1711.5377000991
Atomization energy at 298.15 K (kcal/mol): -1723.015467218
Atomization enthalpy at 298.15 K (kcal/mol): -1733.091379231
Atomization free energy at 298.15 K (kcal/mol): -1588.113582398