Molecule SMILES: CCC1(OC2CC12)C#C
Rotational constants A, B, C (GHz): 2.35355, 1.55717, 1.16093
Dipole moment mu (Debye): 1.5883
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1135.6557
Zero-point vibrational energy (Hartree): 0.156899
Internal energy at 0 K (Hartree): -385.812548
Internal energy at 298.15 K (Hartree): -385.803648
Enthalpy at 298.15 K (Hartree): -385.802704
Free energy at 298.15 K (Hartree): -385.845806
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1864.368772067
Atomization energy at 298.15 K (kcal/mol): -1875.671464175
Atomization enthalpy at 298.15 K (kcal/mol): -1886.340372193
Atomization free energy at 298.15 K (kcal/mol): -1735.983568212