Molecule SMILES: CC1(OCC2CC12)C#C
Rotational constants A, B, C (GHz): 2.63194, 1.51863, 1.3491
Dipole moment mu (Debye): 1.4668
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1055.6894
Zero-point vibrational energy (Hartree): 0.158367
Internal energy at 0 K (Hartree): -385.851574
Internal energy at 298.15 K (Hartree): -385.843133
Enthalpy at 298.15 K (Hartree): -385.842188
Free energy at 298.15 K (Hartree): -385.884081
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1888.8579383011
Atomization energy at 298.15 K (kcal/mol): -1900.44865704
Atomization enthalpy at 298.15 K (kcal/mol): -1911.116937549
Atomization free energy at 298.15 K (kcal/mol): -1760.001475187