Molecule SMILES: OC12CC1(O)C1CCC21
Rotational constants A, B, C (GHz): 2.35297, 1.8071, 1.40417
Dipole moment mu (Debye): 2.202
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1003.0927
Zero-point vibrational energy (Hartree): 0.158972
Internal energy at 0 K (Hartree): -422.975238
Internal energy at 298.15 K (Hartree): -422.966986
Enthalpy at 298.15 K (Hartree): -422.966041
Free energy at 298.15 K (Hartree): -423.00751
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1829.782358514
Atomization energy at 298.15 K (kcal/mol): -1841.491048945
Atomization enthalpy at 298.15 K (kcal/mol): -1852.159329454
Atomization free energy at 298.15 K (kcal/mol): -1700.5224071131