Molecule SMILES: CC(CC#C)C1CC1C
Rotational constants A, B, C (GHz): 2.74886, 0.93521, 0.77169
Dipole moment mu (Debye): 0.8193
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1561.7942
Zero-point vibrational energy (Hartree): 0.20328
Internal energy at 0 K (Hartree): -351.118413
Internal energy at 298.15 K (Hartree): -351.107817
Enthalpy at 298.15 K (Hartree): -351.106873
Free energy at 298.15 K (Hartree): -351.154147
Heat capacity at 298.15 K (cal/mol K): 39.582
Atomization energy at 0 K (kcal/mol): -2192.292425287
Atomization energy at 298.15 K (kcal/mol): -2206.0857006161
Atomization enthalpy at 298.15 K (kcal/mol): -2219.126592654
Atomization free energy at 298.15 K (kcal/mol): -2038.9750338441