Molecule SMILES: CN1C23CCC12COC3
Rotational constants A, B, C (GHz): 2.65202, 1.63783, 1.50801
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1007.4024
Zero-point vibrational energy (Hartree): 0.172242
Internal energy at 0 K (Hartree): -403.088523
Internal energy at 298.15 K (Hartree): -403.08072
Enthalpy at 298.15 K (Hartree): -403.079776
Free energy at 298.15 K (Hartree): -403.120294
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1888.598777084
Atomization energy at 298.15 K (kcal/mol): -1901.4777718
Atomization enthalpy at 298.15 K (kcal/mol): -1912.739675823
Atomization free energy at 298.15 K (kcal/mol): -1752.286879541