Molecule SMILES: CCC1(C)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.78965, 1.12777, 0.94026
Dipole moment mu (Debye): 0.8334
Isotropic polarizability alpha (Bohr^3): 93.47
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1374.2232
Zero-point vibrational energy (Hartree): 0.202345
Internal energy at 0 K (Hartree): -351.12295
Internal energy at 298.15 K (Hartree): -351.112064
Enthalpy at 298.15 K (Hartree): -351.11112
Free energy at 298.15 K (Hartree): -351.158227
Heat capacity at 298.15 K (cal/mol K): 41.015
Atomization energy at 0 K (kcal/mol): -2195.13943362
Atomization energy at 298.15 K (kcal/mol): -2208.7507313391
Atomization enthalpy at 298.15 K (kcal/mol): -2221.791623377
Atomization free energy at 298.15 K (kcal/mol): -2041.5352705641