Molecule SMILES: CCOc1coc(n1)C
Rotational constants A, B, C (GHz): 4.64688, 0.88104, 0.75102
Dipole moment mu (Debye): 0.6666
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1524.1104
Zero-point vibrational energy (Hartree): 0.146533
Internal energy at 0 K (Hartree): -439.124288
Internal energy at 298.15 K (Hartree): -439.114976
Enthalpy at 298.15 K (Hartree): -439.114032
Free energy at 298.15 K (Hartree): -439.159668
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1774.7084036201
Atomization energy at 298.15 K (kcal/mol): -1784.8627542581
Atomization enthalpy at 298.15 K (kcal/mol): -1794.938666271
Atomization free energy at 298.15 K (kcal/mol): -1653.7761241581