Molecule SMILES: C#CCCCCC1CC1
Rotational constants A, B, C (GHz): 7.54941, 0.46278, 0.45422
Dipole moment mu (Debye): 0.8466
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 2417.8583
Zero-point vibrational energy (Hartree): 0.204027
Internal energy at 0 K (Hartree): -351.115966
Internal energy at 298.15 K (Hartree): -351.10544
Enthalpy at 298.15 K (Hartree): -351.104496
Free energy at 298.15 K (Hartree): -351.152738
Heat capacity at 298.15 K (cal/mol K): 38.283
Atomization energy at 0 K (kcal/mol): -2190.7569107641
Atomization energy at 298.15 K (kcal/mol): -2204.5941117231
Atomization enthalpy at 298.15 K (kcal/mol): -2217.635003761
Atomization free energy at 298.15 K (kcal/mol): -2038.0908736631