Molecule SMILES: CCC1COCCC1C
Rotational constants A, B, C (GHz): 2.36294, 1.22912, 0.9407
Dipole moment mu (Debye): 1.379
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1389.4112
Zero-point vibrational energy (Hartree): 0.230093
Internal energy at 0 K (Hartree): -389.50905
Internal energy at 298.15 K (Hartree): -389.499288
Enthalpy at 298.15 K (Hartree): -389.498344
Free energy at 298.15 K (Hartree): -389.543383
Heat capacity at 298.15 K (cal/mol K): 37.582
Atomization energy at 0 K (kcal/mol): -2300.4021858431
Atomization energy at 298.15 K (kcal/mol): -2316.495281657
Atomization enthalpy at 298.15 K (kcal/mol): -2330.722165705
Atomization free energy at 298.15 K (kcal/mol): -2132.578668847