Molecule SMILES: CCC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.18057, 1.21073, 1.02804
Dipole moment mu (Debye): 0.7349
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1256.8899
Zero-point vibrational energy (Hartree): 0.196078
Internal energy at 0 K (Hartree): -404.334088
Internal energy at 298.15 K (Hartree): -404.325421
Enthalpy at 298.15 K (Hartree): -404.324477
Free energy at 298.15 K (Hartree): -404.367302
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -2042.3504047551
Atomization energy at 298.15 K (kcal/mol): -2056.4643371831
Atomization enthalpy at 298.15 K (kcal/mol): -2068.912233216
Atomization free energy at 298.15 K (kcal/mol): -1893.5730409271