Molecule SMILES: O=C1CC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.71688, 1.58062, 1.18748
Dipole moment mu (Debye): 2.8215
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1080.4124
Zero-point vibrational energy (Hartree): 0.159167
Internal energy at 0 K (Hartree): -385.869081
Internal energy at 298.15 K (Hartree): -385.861262
Enthalpy at 298.15 K (Hartree): -385.860318
Free energy at 298.15 K (Hartree): -385.901727
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1899.843738364
Atomization energy at 298.15 K (kcal/mol): -1911.824767701
Atomization enthalpy at 298.15 K (kcal/mol): -1922.493675719
Atomization free energy at 298.15 K (kcal/mol): -1771.074499001