Molecule SMILES: CCOCc1ncon1
Rotational constants A, B, C (GHz): 4.31918, 0.87379, 0.78647
Dipole moment mu (Debye): 2.0616
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1455.4508
Zero-point vibrational energy (Hartree): 0.135834
Internal energy at 0 K (Hartree): -455.134335
Internal energy at 298.15 K (Hartree): -455.125698
Enthalpy at 298.15 K (Hartree): -455.124754
Free energy at 298.15 K (Hartree): -455.169268
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1632.4088151991
Atomization energy at 298.15 K (kcal/mol): -1642.0975541591
Atomization enthalpy at 298.15 K (kcal/mol): -1651.5804701671
Atomization free energy at 298.15 K (kcal/mol): -1517.5734131811