Molecule SMILES: CCOCc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.79631, 0.74042, 0.66475
Dipole moment mu (Debye): 3.6674
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1659.3462
Zero-point vibrational energy (Hartree): 0.147936
Internal energy at 0 K (Hartree): -435.258452
Internal energy at 298.15 K (Hartree): -435.249437
Enthalpy at 298.15 K (Hartree): -435.248493
Free energy at 298.15 K (Hartree): -435.294253
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1698.022411257
Atomization energy at 298.15 K (kcal/mol): -1708.3625045591
Atomization enthalpy at 298.15 K (kcal/mol): -1718.438416572
Atomization free energy at 298.15 K (kcal/mol): -1576.9941229181