Molecule SMILES: CCC(C#C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.09574, 1.23207, 0.98959
Dipole moment mu (Debye): 0.5215
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1369.5147
Zero-point vibrational energy (Hartree): 0.203183
Internal energy at 0 K (Hartree): -351.119188
Internal energy at 298.15 K (Hartree): -351.108644
Enthalpy at 298.15 K (Hartree): -351.107699
Free energy at 298.15 K (Hartree): -351.154375
Heat capacity at 298.15 K (cal/mol K): 39.846
Atomization energy at 0 K (kcal/mol): -2192.7787447621
Atomization energy at 298.15 K (kcal/mol): -2206.6046505591
Atomization enthalpy at 298.15 K (kcal/mol): -2219.644915088
Atomization free energy at 298.15 K (kcal/mol): -2039.1181058961