Molecule SMILES: CCC1C2C3CC1C23C
Rotational constants A, B, C (GHz): 3.43945, 1.11806, 1.06706
Dipole moment mu (Debye): 0.4379
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1298.8469
Zero-point vibrational energy (Hartree): 0.20623
Internal energy at 0 K (Hartree): -351.117331
Internal energy at 298.15 K (Hartree): -351.108439
Enthalpy at 298.15 K (Hartree): -351.107495
Free energy at 298.15 K (Hartree): -351.150756
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -2191.613460549
Atomization energy at 298.15 K (kcal/mol): -2206.4760112141
Atomization enthalpy at 298.15 K (kcal/mol): -2219.516903252
Atomization free energy at 298.15 K (kcal/mol): -2036.8471508251