Molecule SMILES: CC#CC12CCC1C2C
Rotational constants A, B, C (GHz): 3.23379, 0.91263, 0.81345
Dipole moment mu (Debye): 0.1612
Isotropic polarizability alpha (Bohr^3): 95.48
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1540.0609
Zero-point vibrational energy (Hartree): 0.181448
Internal energy at 0 K (Hartree): -349.912627
Internal energy at 298.15 K (Hartree): -349.902797
Enthalpy at 298.15 K (Hartree): -349.901853
Free energy at 298.15 K (Hartree): -349.948917
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -2063.502478127
Atomization energy at 298.15 K (kcal/mol): -2075.9993198621
Atomization enthalpy at 298.15 K (kcal/mol): -2087.85421989
Atomization free energy at 298.15 K (kcal/mol): -1923.9049434601