Molecule SMILES: CCC12CCC1C2C
Rotational constants A, B, C (GHz): 2.91487, 1.66135, 1.37367
Dipole moment mu (Debye): 0.2218
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1052.5488
Zero-point vibrational energy (Hartree): 0.200456
Internal energy at 0 K (Hartree): -313.052425
Internal energy at 298.15 K (Hartree): -313.043766
Enthalpy at 298.15 K (Hartree): -313.042822
Free energy at 298.15 K (Hartree): -313.085219
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -2054.7324123431
Atomization energy at 298.15 K (kcal/mol): -2068.8519923521
Atomization enthalpy at 298.15 K (kcal/mol): -2081.300515894
Atomization free energy at 298.15 K (kcal/mol): -1908.697262845