Molecule SMILES: CC#CC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.14932, 1.08743, 0.98531
Dipole moment mu (Debye): 0.2071
Isotropic polarizability alpha (Bohr^3): 95
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1438.1235
Zero-point vibrational energy (Hartree): 0.2034
Internal energy at 0 K (Hartree): -351.135831
Internal energy at 298.15 K (Hartree): -351.124956
Enthalpy at 298.15 K (Hartree): -351.124012
Free energy at 298.15 K (Hartree): -351.173004
Heat capacity at 298.15 K (cal/mol K): 39.286
Atomization energy at 0 K (kcal/mol): -2203.222377049
Atomization energy at 298.15 K (kcal/mol): -2216.8405773671
Atomization enthalpy at 298.15 K (kcal/mol): -2229.881469405
Atomization free energy at 298.15 K (kcal/mol): -2050.8079710571