Molecule SMILES: C#CCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.27187, 0.80156, 0.68403
Dipole moment mu (Debye): 1.6294
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1601.7223
Zero-point vibrational energy (Hartree): 0.13237
Internal energy at 0 K (Hartree): -384.59835
Internal energy at 298.15 K (Hartree): -384.58881
Enthalpy at 298.15 K (Hartree): -384.587866
Free energy at 298.15 K (Hartree): -384.633637
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1730.300219199
Atomization energy at 298.15 K (kcal/mol): -1739.4242000591
Atomization enthalpy at 298.15 K (kcal/mol): -1748.907116067
Atomization free energy at 298.15 K (kcal/mol): -1616.5591928771