Molecule SMILES: CCOc1nc(co1)C
Rotational constants A, B, C (GHz): 6.29698, 0.83106, 0.74439
Dipole moment mu (Debye): 2.5014
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1550.6498
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -439.125102
Internal energy at 298.15 K (Hartree): -439.11595
Enthalpy at 298.15 K (Hartree): -439.115006
Free energy at 298.15 K (Hartree): -439.159785
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1775.2191959461
Atomization energy at 298.15 K (kcal/mol): -1785.473948024
Atomization enthalpy at 298.15 K (kcal/mol): -1795.549860037
Atomization free energy at 298.15 K (kcal/mol): -1653.849542711