Molecule SMILES: CC12CCC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.70137, 1.55884, 1.30035
Dipole moment mu (Debye): 3.0377
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1072.3895
Zero-point vibrational energy (Hartree): 0.184458
Internal energy at 0 K (Hartree): -387.143822
Internal energy at 298.15 K (Hartree): -387.135958
Enthalpy at 298.15 K (Hartree): -387.135013
Free energy at 298.15 K (Hartree): -387.175738
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -2071.9035686191
Atomization energy at 298.15 K (kcal/mol): -2085.6334655391
Atomization enthalpy at 298.15 K (kcal/mol): -2097.487738058
Atomization free energy at 298.15 K (kcal/mol): -1929.3052859141