Molecule SMILES: CC(C)C#CCC1CC1
Rotational constants A, B, C (GHz): 4.14549, 0.59337, 0.54264
Dipole moment mu (Debye): 0.128
Isotropic polarizability alpha (Bohr^3): 96.04
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 2138.5726
Zero-point vibrational energy (Hartree): 0.204094
Internal energy at 0 K (Hartree): -351.126238
Internal energy at 298.15 K (Hartree): -351.115455
Enthalpy at 298.15 K (Hartree): -351.114511
Free energy at 298.15 K (Hartree): -351.1642
Heat capacity at 298.15 K (cal/mol K): 38.802
Atomization energy at 0 K (kcal/mol): -2197.202683212
Atomization energy at 298.15 K (kcal/mol): -2210.8786143581
Atomization enthalpy at 298.15 K (kcal/mol): -2223.919506396
Atomization free energy at 298.15 K (kcal/mol): -2045.2833818211