Molecule SMILES: C#CC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.57128, 1.33022, 1.12848
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1097.1223
Zero-point vibrational energy (Hartree): 0.135954
Internal energy at 0 K (Hartree): -384.65218
Internal energy at 298.15 K (Hartree): -384.644416
Enthalpy at 298.15 K (Hartree): -384.643471
Free energy at 298.15 K (Hartree): -384.684127
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1764.0790286691
Atomization energy at 298.15 K (kcal/mol): -1774.3174655131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.799754012
Atomization free energy at 298.15 K (kcal/mol): -1648.2421222871