Molecule SMILES: c1c2c(no1)OCC2
Rotational constants A, B, C (GHz): 4.95022, 2.10501, 1.50721
Dipole moment mu (Debye): 4.8656
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 771.6765
Zero-point vibrational energy (Hartree): 0.098213
Internal energy at 0 K (Hartree): -398.584025
Internal energy at 298.15 K (Hartree): -398.578191
Enthalpy at 298.15 K (Hartree): -398.577247
Free energy at 298.15 K (Hartree): -398.61438
Heat capacity at 298.15 K (cal/mol K): 21.826
Atomization energy at 0 K (kcal/mol): -1340.2217995291
Atomization energy at 298.15 K (kcal/mol): -1348.11523524
Atomization enthalpy at 298.15 K (kcal/mol): -1355.226794737
Atomization free energy at 298.15 K (kcal/mol): -1252.005329291