Molecule SMILES: O=C1CC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.30351, 1.54188, 1.3274
Dipole moment mu (Debye): 2.8854
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1005.5615
Zero-point vibrational energy (Hartree): 0.161454
Internal energy at 0 K (Hartree): -385.863282
Internal energy at 298.15 K (Hartree): -385.856432
Enthalpy at 298.15 K (Hartree): -385.855488
Free energy at 298.15 K (Hartree): -385.894326
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1896.2048136731
Atomization energy at 298.15 K (kcal/mol): -1908.7938992311
Atomization enthalpy at 298.15 K (kcal/mol): -1919.462807249
Atomization free energy at 298.15 K (kcal/mol): -1766.4303048921