Molecule SMILES: CC1CCC=CC1C=O
Rotational constants A, B, C (GHz): 2.25553, 1.44552, 1.01099
Dipole moment mu (Debye): 3.0635
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1235.9832
Zero-point vibrational energy (Hartree): 0.182825
Internal energy at 0 K (Hartree): -387.121927
Internal energy at 298.15 K (Hartree): -387.112939
Enthalpy at 298.15 K (Hartree): -387.111995
Free energy at 298.15 K (Hartree): -387.155883
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -2058.1642590641
Atomization energy at 298.15 K (kcal/mol): -2071.1888358681
Atomization enthalpy at 298.15 K (kcal/mol): -2083.043735896
Atomization free energy at 298.15 K (kcal/mol): -1916.8460947191