Molecule SMILES: CCCC1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.77538, 0.92481, 0.8273
Dipole moment mu (Debye): 0.2284
Isotropic polarizability alpha (Bohr^3): 93.25
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1581.1518
Zero-point vibrational energy (Hartree): 0.229184
Internal energy at 0 K (Hartree): -352.334427
Internal energy at 298.15 K (Hartree): -352.324532
Enthalpy at 298.15 K (Hartree): -352.323588
Free energy at 298.15 K (Hartree): -352.36942
Heat capacity at 298.15 K (cal/mol K): 37.775
Atomization energy at 0 K (kcal/mol): -2327.500534499
Atomization energy at 298.15 K (kcal/mol): -2343.5107991251
Atomization enthalpy at 298.15 K (kcal/mol): -2357.737683173
Atomization free energy at 298.15 K (kcal/mol): -2160.347197115