Molecule SMILES: CC1(CC1)CC=O
Rotational constants A, B, C (GHz): 5.1991, 1.62501, 1.46843
Dipole moment mu (Debye): 2.707
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 873.8066
Zero-point vibrational energy (Hartree): 0.14641
Internal energy at 0 K (Hartree): -309.71992
Internal energy at 298.15 K (Hartree): -309.712065
Enthalpy at 298.15 K (Hartree): -309.711121
Free energy at 298.15 K (Hartree): -309.752243
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1613.939970311
Atomization energy at 298.15 K (kcal/mol): -1624.120048818
Atomization enthalpy at 298.15 K (kcal/mol): -1633.604219844
Atomization free energy at 298.15 K (kcal/mol): -1503.2222823511