Molecule SMILES: CC#CC1CC2CC12C
Rotational constants A, B, C (GHz): 2.95749, 0.95949, 0.87002
Dipole moment mu (Debye): 0.2172
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1479.0949
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -349.912108
Internal energy at 298.15 K (Hartree): -349.902296
Enthalpy at 298.15 K (Hartree): -349.901352
Free energy at 298.15 K (Hartree): -349.947932
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -2063.176800956
Atomization energy at 298.15 K (kcal/mol): -2075.6849378531
Atomization enthalpy at 298.15 K (kcal/mol): -2087.539837881
Atomization free energy at 298.15 K (kcal/mol): -1923.286847095