Molecule SMILES: CCC1CCC11CC1O
Rotational constants A, B, C (GHz): 2.34896, 1.16952, 0.97849
Dipole moment mu (Debye): 1.2243
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1364.8274
Zero-point vibrational energy (Hartree): 0.204565
Internal energy at 0 K (Hartree): -388.265763
Internal energy at 298.15 K (Hartree): -388.255858
Enthalpy at 298.15 K (Hartree): -388.254914
Free energy at 298.15 K (Hartree): -388.301062
Heat capacity at 298.15 K (cal/mol K): 37.314
Atomization energy at 0 K (kcal/mol): -2148.0800236741
Atomization energy at 298.15 K (kcal/mol): -2162.3062802131
Atomization enthalpy at 298.15 K (kcal/mol): -2175.347172251
Atomization free energy at 298.15 K (kcal/mol): -1994.2336421441