Molecule SMILES: CC1C2CCC(C=O)C12
Rotational constants A, B, C (GHz): 2.36908, 1.48931, 1.25505
Dipole moment mu (Debye): 2.5594
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1118.0478
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -387.103184
Internal energy at 298.15 K (Hartree): -387.094363
Enthalpy at 298.15 K (Hartree): -387.093419
Free energy at 298.15 K (Hartree): -387.136975
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -2046.4028578771
Atomization energy at 298.15 K (kcal/mol): -2059.5322286841
Atomization enthalpy at 298.15 K (kcal/mol): -2071.387128712
Atomization free energy at 298.15 K (kcal/mol): -1904.9811545471