Molecule SMILES: CCCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.89917, 1.11334, 0.73699
Dipole moment mu (Debye): 0.7391
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1609.4459
Zero-point vibrational energy (Hartree): 0.203729
Internal energy at 0 K (Hartree): -351.114579
Internal energy at 298.15 K (Hartree): -351.104044
Enthalpy at 298.15 K (Hartree): -351.1031
Free energy at 298.15 K (Hartree): -351.150477
Heat capacity at 298.15 K (cal/mol K): 38.98
Atomization energy at 0 K (kcal/mol): -2189.886555781
Atomization energy at 298.15 K (kcal/mol): -2203.7181091591
Atomization enthalpy at 298.15 K (kcal/mol): -2216.759001197
Atomization free energy at 298.15 K (kcal/mol): -2036.6720758141