Molecule SMILES: CC1CCC2(O)CC12C
Rotational constants A, B, C (GHz): 2.34933, 1.58347, 1.1606
Dipole moment mu (Debye): 1.1418
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1172.6303
Zero-point vibrational energy (Hartree): 0.20549
Internal energy at 0 K (Hartree): -388.304176
Internal energy at 298.15 K (Hartree): -388.294777
Enthalpy at 298.15 K (Hartree): -388.293833
Free energy at 298.15 K (Hartree): -388.337317
Heat capacity at 298.15 K (cal/mol K): 37.387
Atomization energy at 0 K (kcal/mol): -2172.184526891
Atomization energy at 298.15 K (kcal/mol): -2186.7283029841
Atomization enthalpy at 298.15 K (kcal/mol): -2199.769195022
Atomization free energy at 298.15 K (kcal/mol): -2016.983980939