Molecule SMILES: CCCC1CCC1C
Rotational constants A, B, C (GHz): 3.43172, 1.10879, 0.93649
Dipole moment mu (Debye): 0.1266
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3637
Electronic spatial extent r2 (Bohr^2): 1373.588
Zero-point vibrational energy (Hartree): 0.223309
Internal energy at 0 K (Hartree): -314.273274
Internal energy at 298.15 K (Hartree): -314.263744
Enthalpy at 298.15 K (Hartree): -314.2628
Free energy at 298.15 K (Hartree): -314.307538
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -2192.97452757
Atomization energy at 298.15 K (kcal/mol): -2208.324652728
Atomization enthalpy at 298.15 K (kcal/mol): -2221.95916828
Atomization free energy at 298.15 K (kcal/mol): -2034.4908545301