Molecule SMILES: CC1(C2(O1)CCCC2)C
Rotational constants A, B, C (GHz): 3.03113, 1.21944, 1.02594
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1288.4732
Zero-point vibrational energy (Hartree): 0.205085
Internal energy at 0 K (Hartree): -388.307211
Internal energy at 298.15 K (Hartree): -388.297712
Enthalpy at 298.15 K (Hartree): -388.296768
Free energy at 298.15 K (Hartree): -388.341457
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -2174.089016706
Atomization energy at 298.15 K (kcal/mol): -2188.570041899
Atomization enthalpy at 298.15 K (kcal/mol): -2201.610933937
Atomization free energy at 298.15 K (kcal/mol): -2019.581868199