Molecule SMILES: OC1CCCC2(O)CC12
Rotational constants A, B, C (GHz): 2.44414, 1.49167, 1.08237
Dipole moment mu (Debye): 1.9132
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1166.9955
Zero-point vibrational energy (Hartree): 0.183359
Internal energy at 0 K (Hartree): -424.22359
Internal energy at 298.15 K (Hartree): -424.214921
Enthalpy at 298.15 K (Hartree): -424.213977
Free energy at 298.15 K (Hartree): -424.256357
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1985.2828537681
Atomization energy at 298.15 K (kcal/mol): -1998.506978434
Atomization enthalpy at 298.15 K (kcal/mol): -2010.361878462
Atomization free energy at 298.15 K (kcal/mol): -1842.9625575501