Molecule SMILES: C1OC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.70333, 2.33684, 1.76955
Dipole moment mu (Debye): 1.6497
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 761.3918
Zero-point vibrational energy (Hartree): 0.13335
Internal energy at 0 K (Hartree): -383.751348
Internal energy at 298.15 K (Hartree): -383.745158
Enthalpy at 298.15 K (Hartree): -383.744214
Free energy at 298.15 K (Hartree): -383.781903
Heat capacity at 298.15 K (cal/mol K): 23.97
Atomization energy at 0 K (kcal/mol): -1593.4800393661
Atomization energy at 298.15 K (kcal/mol): -1603.816367614
Atomization enthalpy at 298.15 K (kcal/mol): -1612.706915126
Atomization free energy at 298.15 K (kcal/mol): -1485.640735189