Molecule SMILES: CCOCC1C2CN1C2
Rotational constants A, B, C (GHz): 3.23562, 1.04672, 0.92852
Dipole moment mu (Debye): 1.7603
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1366.2489
Zero-point vibrational energy (Hartree): 0.194686
Internal energy at 0 K (Hartree): -404.251193
Internal energy at 298.15 K (Hartree): -404.242298
Enthalpy at 298.15 K (Hartree): -404.241354
Free energy at 298.15 K (Hartree): -404.285927
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1990.3330462001
Atomization energy at 298.15 K (kcal/mol): -2004.303906576
Atomization enthalpy at 298.15 K (kcal/mol): -2016.751802609
Atomization free energy at 298.15 K (kcal/mol): -1842.509496052