Molecule SMILES: C1CC1COCCCO
Rotational constants A, B, C (GHz): 7.15539, 0.45794, 0.44515
Dipole moment mu (Debye): 2.1368
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 2472.9947
Zero-point vibrational energy (Hartree): 0.203891
Internal energy at 0 K (Hartree): -425.395971
Internal energy at 298.15 K (Hartree): -425.385077
Enthalpy at 298.15 K (Hartree): -425.384133
Free energy at 298.15 K (Hartree): -425.433839
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -2093.110862783
Atomization energy at 298.15 K (kcal/mol): -2106.715885412
Atomization enthalpy at 298.15 K (kcal/mol): -2119.75677745
Atomization free energy at 298.15 K (kcal/mol): -1940.620528202