Molecule SMILES: CCC12CC(C1)(O2)C#C
Rotational constants A, B, C (GHz): 4.61711, 0.97919, 0.93684
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1322.991
Zero-point vibrational energy (Hartree): 0.156802
Internal energy at 0 K (Hartree): -385.798698
Internal energy at 298.15 K (Hartree): -385.78978
Enthalpy at 298.15 K (Hartree): -385.788835
Free energy at 298.15 K (Hartree): -385.832209
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1855.6777724171
Atomization energy at 298.15 K (kcal/mol): -1866.9691693631
Atomization enthalpy at 298.15 K (kcal/mol): -1877.637449872
Atomization free energy at 298.15 K (kcal/mol): -1727.4513283391