Molecule SMILES: Cn1c2c(cn1)COC2
Rotational constants A, B, C (GHz): 3.25994, 1.5444, 1.0691
Dipole moment mu (Debye): 1.6604
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1089.9445
Zero-point vibrational energy (Hartree): 0.138395
Internal energy at 0 K (Hartree): -418.013319
Internal energy at 298.15 K (Hartree): -418.005322
Enthalpy at 298.15 K (Hartree): -418.004378
Free energy at 298.15 K (Hartree): -418.04838
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1693.146038818
Atomization energy at 298.15 K (kcal/mol): -1703.237011047
Atomization enthalpy at 298.15 K (kcal/mol): -1712.719927055
Atomization free energy at 298.15 K (kcal/mol): -1578.646981624