Molecule SMILES: OC1CC2C1CCC2O
Rotational constants A, B, C (GHz): 3.13384, 1.29623, 1.13354
Dipole moment mu (Debye): 2.1205
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1145.0017
Zero-point vibrational energy (Hartree): 0.183849
Internal energy at 0 K (Hartree): -424.224962
Internal energy at 298.15 K (Hartree): -424.216486
Enthalpy at 298.15 K (Hartree): -424.215542
Free energy at 298.15 K (Hartree): -424.258043
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1986.1437961161
Atomization energy at 298.15 K (kcal/mol): -1999.4890300191
Atomization enthalpy at 298.15 K (kcal/mol): -2011.343930047
Atomization free energy at 298.15 K (kcal/mol): -1844.020537724