Molecule SMILES: c1c2c(cnn1)COC2
Rotational constants A, B, C (GHz): 3.95191, 1.50036, 1.10283
Dipole moment mu (Debye): 2.9115
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1020.6234
Zero-point vibrational energy (Hartree): 0.115563
Internal energy at 0 K (Hartree): -416.823129
Internal energy at 298.15 K (Hartree): -416.816401
Enthalpy at 298.15 K (Hartree): -416.815456
Free energy at 298.15 K (Hartree): -416.855287
Heat capacity at 298.15 K (cal/mol K): 24.983
Atomization energy at 0 K (kcal/mol): -1574.142722022
Atomization energy at 298.15 K (kcal/mol): -1583.252897684
Atomization enthalpy at 298.15 K (kcal/mol): -1591.549194173
Atomization free energy at 298.15 K (kcal/mol): -1471.1929679731