Molecule SMILES: C1CC1CCC=O
Rotational constants A, B, C (GHz): 10.27432, 1.01827, 0.99298
Dipole moment mu (Debye): 2.8081
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1157.9233
Zero-point vibrational energy (Hartree): 0.147134
Internal energy at 0 K (Hartree): -309.71657
Internal energy at 298.15 K (Hartree): -309.708733
Enthalpy at 298.15 K (Hartree): -309.707789
Free energy at 298.15 K (Hartree): -309.749615
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1611.837815161
Atomization energy at 298.15 K (kcal/mol): -1622.02918883
Atomization enthalpy at 298.15 K (kcal/mol): -1631.513359856
Atomization free energy at 298.15 K (kcal/mol): -1501.573188699