Molecule SMILES: C#CCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.17865, 1.10341, 1.04038
Dipole moment mu (Debye): 0.9616
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1202.162
Zero-point vibrational energy (Hartree): 0.159522
Internal energy at 0 K (Hartree): -348.667375
Internal energy at 298.15 K (Hartree): -348.659578
Enthalpy at 298.15 K (Hartree): -348.658634
Free energy at 298.15 K (Hartree): -348.70014
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1909.947260773
Atomization energy at 298.15 K (kcal/mol): -1921.9427228171
Atomization enthalpy at 298.15 K (kcal/mol): -1932.611630835
Atomization free energy at 298.15 K (kcal/mol): -1781.508718653