Molecule SMILES: CCCCC#CC1CC1
Rotational constants A, B, C (GHz): 6.85215, 0.43973, 0.42916
Dipole moment mu (Debye): 0.1001
Isotropic polarizability alpha (Bohr^3): 98.76
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 2644.3181
Zero-point vibrational energy (Hartree): 0.204611
Internal energy at 0 K (Hartree): -351.127782
Internal energy at 298.15 K (Hartree): -351.117028
Enthalpy at 298.15 K (Hartree): -351.116084
Free energy at 298.15 K (Hartree): -351.165526
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -2198.1715571081
Atomization energy at 298.15 K (kcal/mol): -2211.8656860151
Atomization enthalpy at 298.15 K (kcal/mol): -2224.906578053
Atomization free energy at 298.15 K (kcal/mol): -2046.1154587551