Molecule SMILES: CC1(C)C2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.28405, 1.18617, 1.16044
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1185.3065
Zero-point vibrational energy (Hartree): 0.181879
Internal energy at 0 K (Hartree): -387.122116
Internal energy at 298.15 K (Hartree): -387.113241
Enthalpy at 298.15 K (Hartree): -387.112296
Free energy at 298.15 K (Hartree): -387.155323
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -2058.2828582651
Atomization energy at 298.15 K (kcal/mol): -2071.3783435861
Atomization enthalpy at 298.15 K (kcal/mol): -2083.232616105
Atomization free energy at 298.15 K (kcal/mol): -1916.4946896791