Molecule SMILES: CCOCC1C2CCN12
Rotational constants A, B, C (GHz): 4.58472, 0.72199, 0.7173
Dipole moment mu (Debye): 2.0264
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1710.9018
Zero-point vibrational energy (Hartree): 0.193908
Internal energy at 0 K (Hartree): -404.288013
Internal energy at 298.15 K (Hartree): -404.278557
Enthalpy at 298.15 K (Hartree): -404.277613
Free energy at 298.15 K (Hartree): -404.323586
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2013.43792758
Atomization energy at 298.15 K (kcal/mol): -2027.056755407
Atomization enthalpy at 298.15 K (kcal/mol): -2039.50465144
Atomization free energy at 298.15 K (kcal/mol): -1866.140857483