Molecule SMILES: OC1CC2CCCC1O2
Rotational constants A, B, C (GHz): 2.30599, 1.7889, 1.5566
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 993.1758
Zero-point vibrational energy (Hartree): 0.186277
Internal energy at 0 K (Hartree): -424.249021
Internal energy at 298.15 K (Hartree): -424.241467
Enthalpy at 298.15 K (Hartree): -424.240523
Free energy at 298.15 K (Hartree): -424.280572
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -2001.2410351471
Atomization energy at 298.15 K (kcal/mol): -2015.1648323481
Atomization enthalpy at 298.15 K (kcal/mol): -2027.019732376
Atomization free energy at 298.15 K (kcal/mol): -1858.1576879851