Molecule SMILES: C#CC1CCCCO1
Rotational constants A, B, C (GHz): 4.47734, 1.45127, 1.16978
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1033.3516
Zero-point vibrational energy (Hartree): 0.154567
Internal energy at 0 K (Hartree): -347.77976
Internal energy at 298.15 K (Hartree): -347.772209
Enthalpy at 298.15 K (Hartree): -347.771264
Free energy at 298.15 K (Hartree): -347.811355
Heat capacity at 298.15 K (cal/mol K): 29.407
Atomization energy at 0 K (kcal/mol): -1747.6420579231
Atomization energy at 298.15 K (kcal/mol): -1758.902079419
Atomization enthalpy at 298.15 K (kcal/mol): -1768.977991432
Atomization free energy at 298.15 K (kcal/mol): -1627.3404250061