Molecule SMILES: CCC12COC1CN2C
Rotational constants A, B, C (GHz): 2.04152, 1.68597, 1.16076
Dipole moment mu (Debye): 2.3426
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1179.9348
Zero-point vibrational energy (Hartree): 0.193363
Internal energy at 0 K (Hartree): -404.29815
Internal energy at 298.15 K (Hartree): -404.288864
Enthalpy at 298.15 K (Hartree): -404.28792
Free energy at 298.15 K (Hartree): -404.332076
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -2019.7989863131
Atomization energy at 298.15 K (kcal/mol): -2033.52449067
Atomization enthalpy at 298.15 K (kcal/mol): -2045.972386703
Atomization free energy at 298.15 K (kcal/mol): -1871.468408893