Molecule SMILES: CC1C2CC(=O)CC12O
Rotational constants A, B, C (GHz): 2.36761, 1.47441, 1.24232
Dipole moment mu (Debye): 2.5721
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1096.6105
Zero-point vibrational energy (Hartree): 0.15817
Internal energy at 0 K (Hartree): -423.04612
Internal energy at 298.15 K (Hartree): -423.037434
Enthalpy at 298.15 K (Hartree): -423.03649
Free energy at 298.15 K (Hartree): -423.079148
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1874.261451452
Atomization energy at 298.15 K (kcal/mol): -1885.6978029771
Atomization enthalpy at 298.15 K (kcal/mol): -1896.3667109951
Atomization free energy at 298.15 K (kcal/mol): -1745.475896855