Molecule SMILES: C#CCCC12CC1OC2
Rotational constants A, B, C (GHz): 5.28983, 0.74162, 0.70983
Dipole moment mu (Debye): 1.1441
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1589.0614
Zero-point vibrational energy (Hartree): 0.157605
Internal energy at 0 K (Hartree): -385.809734
Internal energy at 298.15 K (Hartree): -385.800811
Enthalpy at 298.15 K (Hartree): -385.799867
Free energy at 298.15 K (Hartree): -385.844086
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1862.6029617411
Atomization energy at 298.15 K (kcal/mol): -1873.8912211421
Atomization enthalpy at 298.15 K (kcal/mol): -1884.56012916
Atomization free energy at 298.15 K (kcal/mol): -1734.9042527321