Molecule SMILES: CCC1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.51505, 1.20152, 0.95551
Dipole moment mu (Debye): 0.7658
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1332.7937
Zero-point vibrational energy (Hartree): 0.181398
Internal energy at 0 K (Hartree): -349.902615
Internal energy at 298.15 K (Hartree): -349.89334
Enthalpy at 298.15 K (Hartree): -349.892396
Free energy at 298.15 K (Hartree): -349.936496
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -2057.2198580191
Atomization energy at 298.15 K (kcal/mol): -2070.0649672491
Atomization enthalpy at 298.15 K (kcal/mol): -2081.919867277
Atomization free energy at 298.15 K (kcal/mol): -1916.110654171