Molecule SMILES: CCC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.57276, 1.55306, 1.32763
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1064.4036
Zero-point vibrational energy (Hartree): 0.159121
Internal energy at 0 K (Hartree): -385.886155
Internal energy at 298.15 K (Hartree): -385.877921
Enthalpy at 298.15 K (Hartree): -385.876977
Free energy at 298.15 K (Hartree): -385.918926
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1910.55782703
Atomization energy at 298.15 K (kcal/mol): -1922.2784401321
Atomization enthalpy at 298.15 K (kcal/mol): -1932.94734815
Atomization free energy at 298.15 K (kcal/mol): -1781.8670262921