Molecule SMILES: C1CC2(C1)C1CCC21
Rotational constants A, B, C (GHz): 4.61634, 1.57751, 1.48565
Dipole moment mu (Debye): 0.1396
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 948.7305
Zero-point vibrational energy (Hartree): 0.178643
Internal energy at 0 K (Hartree): -311.827701
Internal energy at 298.15 K (Hartree): -311.820494
Enthalpy at 298.15 K (Hartree): -311.819549
Free energy at 298.15 K (Hartree): -311.85917
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1914.058699741
Atomization energy at 298.15 K (kcal/mol): -1927.3123173301
Atomization enthalpy at 298.15 K (kcal/mol): -1938.574221353
Atomization free energy at 298.15 K (kcal/mol): -1780.5630625901