Molecule SMILES: OCC1CC2CCC2C1
Rotational constants A, B, C (GHz): 2.60836, 1.25262, 1.18314
Dipole moment mu (Debye): 1.1751
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1206.5064
Zero-point vibrational energy (Hartree): 0.208306
Internal energy at 0 K (Hartree): -388.288893
Internal energy at 298.15 K (Hartree): -388.280297
Enthalpy at 298.15 K (Hartree): -388.279353
Free energy at 298.15 K (Hartree): -388.32208
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -2162.594306844
Atomization energy at 298.15 K (kcal/mol): -2177.641972664
Atomization enthalpy at 298.15 K (kcal/mol): -2190.682864702
Atomization free energy at 298.15 K (kcal/mol): -2007.4226263061