Molecule SMILES: CC1CCCC11CC1O
Rotational constants A, B, C (GHz): 2.25978, 1.44542, 1.14007
Dipole moment mu (Debye): 1.1333
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1212.2608
Zero-point vibrational energy (Hartree): 0.206353
Internal energy at 0 K (Hartree): -388.293497
Internal energy at 298.15 K (Hartree): -388.28433
Enthalpy at 298.15 K (Hartree): -388.283386
Free energy at 298.15 K (Hartree): -388.327397
Heat capacity at 298.15 K (cal/mol K): 36.15
Atomization energy at 0 K (kcal/mol): -2165.4833582801
Atomization energy at 298.15 K (kcal/mol): -2180.1727164611
Atomization enthalpy at 298.15 K (kcal/mol): -2193.213608499
Atomization free energy at 298.15 K (kcal/mol): -2010.7590916591