Molecule SMILES: CCCC1(CO1)CCC
Rotational constants A, B, C (GHz): 1.80606, 1.05354, 0.74788
Dipole moment mu (Debye): 1.5775
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1679.0125
Zero-point vibrational energy (Hartree): 0.226849
Internal energy at 0 K (Hartree): -389.484782
Internal energy at 298.15 K (Hartree): -389.473682
Enthalpy at 298.15 K (Hartree): -389.472738
Free energy at 298.15 K (Hartree): -389.521916
Heat capacity at 298.15 K (cal/mol K): 40.128
Atomization energy at 0 K (kcal/mol): -2285.1737974311
Atomization energy at 298.15 K (kcal/mol): -2300.4272862031
Atomization enthalpy at 298.15 K (kcal/mol): -2314.654170251
Atomization free energy at 298.15 K (kcal/mol): -2119.107933144