Molecule SMILES: CC1(CO)CCC11CC1
Rotational constants A, B, C (GHz): 2.4957, 1.25318, 1.18047
Dipole moment mu (Debye): 1.251
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1223.5938
Zero-point vibrational energy (Hartree): 0.204574
Internal energy at 0 K (Hartree): -388.264881
Internal energy at 298.15 K (Hartree): -388.255118
Enthalpy at 298.15 K (Hartree): -388.254173
Free energy at 298.15 K (Hartree): -388.299
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -2147.5265607361
Atomization energy at 298.15 K (kcal/mol): -2161.841923553
Atomization enthalpy at 298.15 K (kcal/mol): -2174.882188082
Atomization free energy at 298.15 K (kcal/mol): -1992.939718586