Molecule SMILES: CC1C(C#C)C11CCO1
Rotational constants A, B, C (GHz): 2.47566, 1.32284, 1.10081
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1193.6915
Zero-point vibrational energy (Hartree): 0.15696
Internal energy at 0 K (Hartree): -385.826198
Internal energy at 298.15 K (Hartree): -385.81692
Enthalpy at 298.15 K (Hartree): -385.815976
Free energy at 298.15 K (Hartree): -385.860297
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1872.934269917
Atomization energy at 298.15 K (kcal/mol): -1883.9997636231
Atomization enthalpy at 298.15 K (kcal/mol): -1894.668671641
Atomization free energy at 298.15 K (kcal/mol): -1745.0768011311