Molecule SMILES: CC1(C2(O1)CCC2)C
Rotational constants A, B, C (GHz): 3.50072, 1.63412, 1.41041
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 994.0615
Zero-point vibrational energy (Hartree): 0.175158
Internal energy at 0 K (Hartree): -348.992109
Internal energy at 298.15 K (Hartree): -348.983487
Enthalpy at 298.15 K (Hartree): -348.982543
Free energy at 298.15 K (Hartree): -349.024801
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1880.5503466501
Atomization energy at 298.15 K (kcal/mol): -1892.9154114951
Atomization enthalpy at 298.15 K (kcal/mol): -1904.177943027
Atomization free energy at 298.15 K (kcal/mol): -1747.5661293341