Molecule SMILES: OC12CC1(O)CCCC2
Rotational constants A, B, C (GHz): 2.32218, 1.68262, 1.22366
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1096.7515
Zero-point vibrational energy (Hartree): 0.183286
Internal energy at 0 K (Hartree): -424.228068
Internal energy at 298.15 K (Hartree): -424.219569
Enthalpy at 298.15 K (Hartree): -424.218625
Free energy at 298.15 K (Hartree): -424.260426
Heat capacity at 298.15 K (cal/mol K): 34.735
Atomization energy at 0 K (kcal/mol): -1988.0928390701
Atomization energy at 298.15 K (kcal/mol): -2001.423640266
Atomization enthalpy at 298.15 K (kcal/mol): -2013.278540294
Atomization free energy at 298.15 K (kcal/mol): -1845.515891671