Molecule SMILES: CC1(O)C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.3352, 1.48615, 1.23453
Dipole moment mu (Debye): 2.3013
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1126.7684
Zero-point vibrational energy (Hartree): 0.182038
Internal energy at 0 K (Hartree): -424.218975
Internal energy at 298.15 K (Hartree): -424.209709
Enthalpy at 298.15 K (Hartree): -424.208765
Free energy at 298.15 K (Hartree): -424.252535
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1982.3868997331
Atomization energy at 298.15 K (kcal/mol): -1995.236401526
Atomization enthalpy at 298.15 K (kcal/mol): -2007.091301554
Atomization free energy at 298.15 K (kcal/mol): -1840.5642181521