Molecule SMILES: CC1C(=O)CC2CC12C
Rotational constants A, B, C (GHz): 2.39535, 1.61677, 1.1703
Dipole moment mu (Debye): 2.769
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1132.666
Zero-point vibrational energy (Hartree): 0.181915
Internal energy at 0 K (Hartree): -387.125313
Internal energy at 298.15 K (Hartree): -387.116395
Enthalpy at 298.15 K (Hartree): -387.115451
Free energy at 298.15 K (Hartree): -387.15852
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -2060.2890045381
Atomization energy at 298.15 K (kcal/mol): -2073.357506972
Atomization enthalpy at 298.15 K (kcal/mol): -2085.212407
Atomization free energy at 298.15 K (kcal/mol): -1918.500835952