Molecule SMILES: C#CCCc1cnoc1
Rotational constants A, B, C (GHz): 6.81295, 0.7003, 0.66475
Dipole moment mu (Debye): 2.5761
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1608.7907
Zero-point vibrational energy (Hartree): 0.123793
Internal energy at 0 K (Hartree): -400.709297
Internal energy at 298.15 K (Hartree): -400.700901
Enthalpy at 298.15 K (Hartree): -400.699957
Free energy at 298.15 K (Hartree): -400.74367
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1651.3162888781
Atomization energy at 298.15 K (kcal/mol): -1660.2689597811
Atomization enthalpy at 298.15 K (kcal/mol): -1669.158879784
Atomization free energy at 298.15 K (kcal/mol): -1543.3790932971