Molecule SMILES: CCCC#CC(C)C#C
Rotational constants A, B, C (GHz): 3.73578, 0.55927, 0.51004
Dipole moment mu (Debye): 0.7823
Isotropic polarizability alpha (Bohr^3): 94.96
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 2235.7101
Zero-point vibrational energy (Hartree): 0.179083
Internal energy at 0 K (Hartree): -349.902892
Internal energy at 298.15 K (Hartree): -349.891635
Enthalpy at 298.15 K (Hartree): -349.890691
Free energy at 298.15 K (Hartree): -349.941801
Heat capacity at 298.15 K (cal/mol K): 39.488
Atomization energy at 0 K (kcal/mol): -2057.3936780121
Atomization energy at 298.15 K (kcal/mol): -2068.9950644041
Atomization enthalpy at 298.15 K (kcal/mol): -2080.849964432
Atomization free energy at 298.15 K (kcal/mol): -1919.4395894161