Molecule SMILES: CC1OCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.67011, 1.83596, 1.43073
Dipole moment mu (Debye): 1.5511
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 987.8431
Zero-point vibrational energy (Hartree): 0.173377
Internal energy at 0 K (Hartree): -403.106636
Internal energy at 298.15 K (Hartree): -403.099263
Enthalpy at 298.15 K (Hartree): -403.098319
Free energy at 298.15 K (Hartree): -403.138143
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1899.964847601
Atomization energy at 298.15 K (kcal/mol): -1913.113671187
Atomization enthalpy at 298.15 K (kcal/mol): -1924.37557521
Atomization free energy at 298.15 K (kcal/mol): -1763.4872876821