Molecule SMILES: CC1CCCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.48692, 1.45707, 1.06631
Dipole moment mu (Debye): 1.15
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1235.7011
Zero-point vibrational energy (Hartree): 0.206638
Internal energy at 0 K (Hartree): -388.301451
Internal energy at 298.15 K (Hartree): -388.292745
Enthalpy at 298.15 K (Hartree): -388.291801
Free energy at 298.15 K (Hartree): -388.334262
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -2170.4745648661
Atomization energy at 298.15 K (kcal/mol): -2185.4532046961
Atomization enthalpy at 298.15 K (kcal/mol): -2198.494096734
Atomization free energy at 298.15 K (kcal/mol): -2015.0669409441