Molecule SMILES: CCCCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.19991, 0.58733, 0.56369
Dipole moment mu (Debye): 0.1043
Isotropic polarizability alpha (Bohr^3): 98.1
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 2166.0666
Zero-point vibrational energy (Hartree): 0.250081
Internal energy at 0 K (Hartree): -353.564346
Internal energy at 298.15 K (Hartree): -353.55282
Enthalpy at 298.15 K (Hartree): -353.551876
Free energy at 298.15 K (Hartree): -353.601419
Heat capacity at 298.15 K (cal/mol K): 42.508
Atomization energy at 0 K (kcal/mol): -2471.434156356
Atomization energy at 298.15 K (kcal/mol): -2488.1980592911
Atomization enthalpy at 298.15 K (kcal/mol): -2503.610935349
Atomization free energy at 298.15 K (kcal/mol): -2292.2150759201