Molecule SMILES: C#CC12CC1CC1CC21
Rotational constants A, B, C (GHz): 3.10546, 1.40599, 1.22375
Dipole moment mu (Debye): 0.9179
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1088.9002
Zero-point vibrational energy (Hartree): 0.160122
Internal energy at 0 K (Hartree): -348.703367
Internal energy at 298.15 K (Hartree): -348.695681
Enthalpy at 298.15 K (Hartree): -348.694737
Free energy at 298.15 K (Hartree): -348.735092
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1932.5325647011
Atomization energy at 298.15 K (kcal/mol): -1944.5976802441
Atomization enthalpy at 298.15 K (kcal/mol): -1955.266588262
Atomization free energy at 298.15 K (kcal/mol): -1803.4414132211