Molecule SMILES: CCOCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.34055, 0.77004, 0.71622
Dipole moment mu (Debye): 2.151
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1741.6163
Zero-point vibrational energy (Hartree): 0.214672
Internal energy at 0 K (Hartree): -405.509491
Internal energy at 298.15 K (Hartree): -405.498223
Enthalpy at 298.15 K (Hartree): -405.497279
Free energy at 298.15 K (Hartree): -405.546822
Heat capacity at 298.15 K (cal/mol K): 39.657
Atomization energy at 0 K (kcal/mol): -2152.0747459681
Atomization energy at 298.15 K (kcal/mol): -2166.333632975
Atomization enthalpy at 298.15 K (kcal/mol): -2179.967521018
Atomization free energy at 298.15 K (kcal/mol): -1992.509874921