Molecule SMILES: CC(C#C)C#CC1CO1
Rotational constants A, B, C (GHz): 3.43828, 0.71058, 0.63442
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1756.5046
Zero-point vibrational energy (Hartree): 0.132764
Internal energy at 0 K (Hartree): -384.597311
Internal energy at 298.15 K (Hartree): -384.587491
Enthalpy at 298.15 K (Hartree): -384.586547
Free energy at 298.15 K (Hartree): -384.634126
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1729.6482373481
Atomization energy at 298.15 K (kcal/mol): -1738.5965156881
Atomization enthalpy at 298.15 K (kcal/mol): -1748.079431696
Atomization free energy at 298.15 K (kcal/mol): -1616.8660447781