Molecule SMILES: OC1CC2CC(O)CC12
Rotational constants A, B, C (GHz): 2.26995, 1.74985, 1.4708
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1016.5937
Zero-point vibrational energy (Hartree): 0.185123
Internal energy at 0 K (Hartree): -424.231475
Internal energy at 298.15 K (Hartree): -424.223654
Enthalpy at 298.15 K (Hartree): -424.222709
Free energy at 298.15 K (Hartree): -424.263259
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1990.2307622331
Atomization energy at 298.15 K (kcal/mol): -2003.987014531
Atomization enthalpy at 298.15 K (kcal/mol): -2015.84128705
Atomization free energy at 298.15 K (kcal/mol): -1847.293624668