Molecule SMILES: OC12CCCC1C2C#C
Rotational constants A, B, C (GHz): 2.21865, 1.59831, 1.27812
Dipole moment mu (Debye): 0.8335
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1081.7065
Zero-point vibrational energy (Hartree): 0.159163
Internal energy at 0 K (Hartree): -385.857797
Internal energy at 298.15 K (Hartree): -385.849279
Enthalpy at 298.15 K (Hartree): -385.848335
Free energy at 298.15 K (Hartree): -385.890447
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1892.7629268081
Atomization energy at 298.15 K (kcal/mol): -1904.3053273541
Atomization enthalpy at 298.15 K (kcal/mol): -1914.974235372
Atomization free energy at 298.15 K (kcal/mol): -1763.9961974811