Molecule SMILES: CCOCc1c[nH]cn1
Rotational constants A, B, C (GHz): 5.62672, 0.74359, 0.66498
Dipole moment mu (Debye): 2.4573
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1681.9676
Zero-point vibrational energy (Hartree): 0.159908
Internal energy at 0 K (Hartree): -419.239302
Internal energy at 298.15 K (Hartree): -419.230128
Enthalpy at 298.15 K (Hartree): -419.229184
Free energy at 298.15 K (Hartree): -419.274893
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1834.6097852511
Atomization energy at 298.15 K (kcal/mol): -1845.7392848751
Atomization enthalpy at 298.15 K (kcal/mol): -1856.408192893
Atomization free energy at 298.15 K (kcal/mol): -1707.0723460551