Molecule SMILES: CC(C)CC#CCC#C
Rotational constants A, B, C (GHz): 3.46768, 0.64312, 0.55956
Dipole moment mu (Debye): 0.5949
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 2005.6189
Zero-point vibrational energy (Hartree): 0.178828
Internal energy at 0 K (Hartree): -349.903116
Internal energy at 298.15 K (Hartree): -349.891993
Enthalpy at 298.15 K (Hartree): -349.891049
Free energy at 298.15 K (Hartree): -349.941732
Heat capacity at 298.15 K (cal/mol K): 39.469
Atomization energy at 0 K (kcal/mol): -2057.5342400281
Atomization energy at 298.15 K (kcal/mol): -2069.2197126261
Atomization enthalpy at 298.15 K (kcal/mol): -2081.074612654
Atomization free energy at 298.15 K (kcal/mol): -1919.3962912951