Molecule SMILES: CC12CC1CC(=O)CC2
Rotational constants A, B, C (GHz): 3.27155, 1.2438, 1.06128
Dipole moment mu (Debye): 2.893
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1204.1091
Zero-point vibrational energy (Hartree): 0.18311
Internal energy at 0 K (Hartree): -387.121474
Internal energy at 298.15 K (Hartree): -387.112933
Enthalpy at 298.15 K (Hartree): -387.111989
Free energy at 298.15 K (Hartree): -387.155072
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -2057.879997487
Atomization energy at 298.15 K (kcal/mol): -2071.1850708141
Atomization enthalpy at 298.15 K (kcal/mol): -2083.039970842
Atomization free energy at 298.15 K (kcal/mol): -1916.3371849201