Molecule SMILES: C#CC1(CC(C1)O)C#C
Rotational constants A, B, C (GHz): 2.50228, 1.39537, 1.04408
Dipole moment mu (Debye): 0.992
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1160.1046
Zero-point vibrational energy (Hartree): 0.132848
Internal energy at 0 K (Hartree): -384.600891
Internal energy at 298.15 K (Hartree): -384.591758
Enthalpy at 298.15 K (Hartree): -384.590814
Free energy at 298.15 K (Hartree): -384.634366
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -1731.894719568
Atomization energy at 298.15 K (kcal/mol): -1741.2740965911
Atomization enthalpy at 298.15 K (kcal/mol): -1750.757012599
Atomization free energy at 298.15 K (kcal/mol): -1617.0166469381