Molecule SMILES: CCOC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.12482, 0.8306, 0.72449
Dipole moment mu (Debye): 0.9977
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1685.5541
Zero-point vibrational energy (Hartree): 0.204437
Internal energy at 0 K (Hartree): -388.25532
Internal energy at 298.15 K (Hartree): -388.245337
Enthalpy at 298.15 K (Hartree): -388.244393
Free energy at 298.15 K (Hartree): -388.291249
Heat capacity at 298.15 K (cal/mol K): 36.774
Atomization energy at 0 K (kcal/mol): -2141.526947187
Atomization energy at 298.15 K (kcal/mol): -2155.704258024
Atomization enthalpy at 298.15 K (kcal/mol): -2168.745150062
Atomization free energy at 298.15 K (kcal/mol): -1988.075896327