Molecule SMILES: CCOCc1nnon1
Rotational constants A, B, C (GHz): 4.2155, 0.87944, 0.79738
Dipole moment mu (Debye): 2.3907
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1429.1812
Zero-point vibrational energy (Hartree): 0.122701
Internal energy at 0 K (Hartree): -471.137508
Internal energy at 298.15 K (Hartree): -471.128867
Enthalpy at 298.15 K (Hartree): -471.127923
Free energy at 298.15 K (Hartree): -471.172591
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1485.7957299121
Atomization energy at 298.15 K (kcal/mol): -1494.592778583
Atomization enthalpy at 298.15 K (kcal/mol): -1503.482698586
Atomization free energy at 298.15 K (kcal/mol): -1377.4318282111