Molecule SMILES: C#CCC1COC1C#C
Rotational constants A, B, C (GHz): 2.90465, 1.08104, 0.84577
Dipole moment mu (Debye): 1.465
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1334.808
Zero-point vibrational energy (Hartree): 0.133222
Internal energy at 0 K (Hartree): -384.595383
Internal energy at 298.15 K (Hartree): -384.586127
Enthalpy at 298.15 K (Hartree): -384.585182
Free energy at 298.15 K (Hartree): -384.630545
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1728.4383999961
Atomization energy at 298.15 K (kcal/mol): -1737.740593412
Atomization enthalpy at 298.15 K (kcal/mol): -1747.222881911
Atomization free energy at 298.15 K (kcal/mol): -1614.618935049