Molecule SMILES: CC1(O)CCC11CC1
Rotational constants A, B, C (GHz): 2.74453, 1.97437, 1.7144
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 906.3133
Zero-point vibrational energy (Hartree): 0.175827
Internal energy at 0 K (Hartree): -348.985069
Internal energy at 298.15 K (Hartree): -348.976664
Enthalpy at 298.15 K (Hartree): -348.97572
Free energy at 298.15 K (Hartree): -349.017202
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1876.13268329
Atomization energy at 298.15 K (kcal/mol): -1888.633917588
Atomization enthalpy at 298.15 K (kcal/mol): -1899.89644912
Atomization free energy at 298.15 K (kcal/mol): -1742.797688443