Molecule SMILES: COC1C2CN3C2C13C
Rotational constants A, B, C (GHz): 2.66309, 1.56681, 1.1992
Dipole moment mu (Debye): 2.464
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1112.5743
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -403.076942
Internal energy at 298.15 K (Hartree): -403.068405
Enthalpy at 298.15 K (Hartree): -403.067461
Free energy at 298.15 K (Hartree): -403.110084
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1881.331595355
Atomization energy at 298.15 K (kcal/mol): -1893.7499984651
Atomization enthalpy at 298.15 K (kcal/mol): -1905.011902488
Atomization free energy at 298.15 K (kcal/mol): -1745.880012651