Molecule SMILES: CC12COC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.23812, 1.54367, 1.34622
Dipole moment mu (Debye): 0.6671
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1043.231
Zero-point vibrational energy (Hartree): 0.171019
Internal energy at 0 K (Hartree): -403.115302
Internal energy at 298.15 K (Hartree): -403.107264
Enthalpy at 298.15 K (Hartree): -403.10632
Free energy at 298.15 K (Hartree): -403.147119
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1905.4028405951
Atomization energy at 298.15 K (kcal/mol): -1918.134370696
Atomization enthalpy at 298.15 K (kcal/mol): -1929.396274719
Atomization free energy at 298.15 K (kcal/mol): -1769.119808466