Molecule SMILES: CCC#CC1CO1
Rotational constants A, B, C (GHz): 11.12109, 0.98167, 0.96411
Dipole moment mu (Debye): 2.098
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1214.2296
Zero-point vibrational energy (Hartree): 0.123638
Internal energy at 0 K (Hartree): -308.468418
Internal energy at 298.15 K (Hartree): -308.460507
Enthalpy at 298.15 K (Hartree): -308.459562
Free energy at 298.15 K (Hartree): -308.503255
Heat capacity at 298.15 K (cal/mol K): 26.693
Atomization energy at 0 K (kcal/mol): -1456.462821707
Atomization energy at 298.15 K (kcal/mol): -1464.8306542221
Atomization enthalpy at 298.15 K (kcal/mol): -1473.128205729
Atomization free energy at 298.15 K (kcal/mol): -1360.6936531451