Molecule SMILES: CC#CC1CC1CO
Rotational constants A, B, C (GHz): 3.62302, 1.02456, 0.86026
Dipole moment mu (Debye): 1.3958
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1361.9532
Zero-point vibrational energy (Hartree): 0.151933
Internal energy at 0 K (Hartree): -347.762381
Internal energy at 298.15 K (Hartree): -347.752858
Enthalpy at 298.15 K (Hartree): -347.751914
Free energy at 298.15 K (Hartree): -347.79811
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1736.7365790121
Atomization energy at 298.15 K (kcal/mol): -1746.7591527601
Atomization enthalpy at 298.15 K (kcal/mol): -1756.835692282
Atomization free energy at 298.15 K (kcal/mol): -1619.0290683011