Molecule SMILES: CCC1(C)CC1C#CC
Rotational constants A, B, C (GHz): 2.64525, 0.86428, 0.74085
Dipole moment mu (Debye): 0.2381
Isotropic polarizability alpha (Bohr^3): 97.21
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1687.1445
Zero-point vibrational energy (Hartree): 0.203051
Internal energy at 0 K (Hartree): -351.134778
Internal energy at 298.15 K (Hartree): -351.123584
Enthalpy at 298.15 K (Hartree): -351.12264
Free energy at 298.15 K (Hartree): -351.173031
Heat capacity at 298.15 K (cal/mol K): 39.973
Atomization energy at 0 K (kcal/mol): -2202.561610072
Atomization energy at 298.15 K (kcal/mol): -2215.9796350191
Atomization enthalpy at 298.15 K (kcal/mol): -2229.020527057
Atomization free energy at 298.15 K (kcal/mol): -2050.8249138