Molecule SMILES: CC1(C)C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.52958, 1.39407, 1.21031
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1156.7027
Zero-point vibrational energy (Hartree): 0.182469
Internal energy at 0 K (Hartree): -387.122069
Internal energy at 298.15 K (Hartree): -387.113192
Enthalpy at 298.15 K (Hartree): -387.112248
Free energy at 298.15 K (Hartree): -387.15524
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -2058.2533653421
Atomization energy at 298.15 K (kcal/mol): -2071.3475956451
Atomization enthalpy at 298.15 K (kcal/mol): -2083.202495673
Atomization free energy at 298.15 K (kcal/mol): -1916.4426064321