Molecule SMILES: CCC1CC1(CC)CC
Rotational constants A, B, C (GHz): 2.4661, 0.94181, 0.78772
Dipole moment mu (Debye): 0.1621
Isotropic polarizability alpha (Bohr^3): 96.97
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1659.9647
Zero-point vibrational energy (Hartree): 0.250695
Internal energy at 0 K (Hartree): -353.558068
Internal energy at 298.15 K (Hartree): -353.546712
Enthalpy at 298.15 K (Hartree): -353.545768
Free energy at 298.15 K (Hartree): -353.594543
Heat capacity at 298.15 K (cal/mol K): 42.36
Atomization energy at 0 K (kcal/mol): -2467.494654854
Atomization energy at 298.15 K (kcal/mol): -2484.3652343191
Atomization enthalpy at 298.15 K (kcal/mol): -2499.778110377
Atomization free energy at 298.15 K (kcal/mol): -2287.900324036