Molecule SMILES: CC1C2CC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.37375, 1.16977, 1.04743
Dipole moment mu (Debye): 3.6131
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1211.2265
Zero-point vibrational energy (Hartree): 0.160037
Internal energy at 0 K (Hartree): -385.876822
Internal energy at 298.15 K (Hartree): -385.868933
Enthalpy at 298.15 K (Hartree): -385.867989
Free energy at 298.15 K (Hartree): -385.909236
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1904.7012855331
Atomization energy at 298.15 K (kcal/mol): -1916.6383892401
Atomization enthalpy at 298.15 K (kcal/mol): -1927.307297258
Atomization free energy at 298.15 K (kcal/mol): -1775.7864640821