Molecule SMILES: CCCCC#CC
Rotational constants A, B, C (GHz): 10.57506, 0.79378, 0.75556
Dipole moment mu (Debye): 0.1289
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1545.7379
Zero-point vibrational energy (Hartree): 0.16945
Internal energy at 0 K (Hartree): -273.774103
Internal energy at 298.15 K (Hartree): -273.764541
Enthalpy at 298.15 K (Hartree): -273.763597
Free energy at 298.15 K (Hartree): -273.810299
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1784.273523307
Atomization energy at 298.15 K (kcal/mol): -1795.1601769481
Atomization enthalpy at 298.15 K (kcal/mol): -1805.830339984
Atomization free energy at 298.15 K (kcal/mol): -1662.871239604