Molecule SMILES: Cc1c2c(n[nH]1)COC2
Rotational constants A, B, C (GHz): 3.2282, 1.49844, 1.04359
Dipole moment mu (Debye): 3.4952
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1114.612
Zero-point vibrational energy (Hartree): 0.138191
Internal energy at 0 K (Hartree): -418.024199
Internal energy at 298.15 K (Hartree): -418.016091
Enthalpy at 298.15 K (Hartree): -418.015146
Free energy at 298.15 K (Hartree): -418.05829
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1699.9733367381
Atomization energy at 298.15 K (kcal/mol): -1709.9946554681
Atomization enthalpy at 298.15 K (kcal/mol): -1719.4769439671
Atomization free energy at 298.15 K (kcal/mol): -1584.865595814