Molecule SMILES: CC1(CC#C)OC2CC12
Rotational constants A, B, C (GHz): 3.89117, 1.10766, 1.04562
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1212.9613
Zero-point vibrational energy (Hartree): 0.156615
Internal energy at 0 K (Hartree): -385.816792
Internal energy at 298.15 K (Hartree): -385.807908
Enthalpy at 298.15 K (Hartree): -385.806964
Free energy at 298.15 K (Hartree): -385.850096
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1867.0319202631
Atomization energy at 298.15 K (kcal/mol): -1878.3446525151
Atomization enthalpy at 298.15 K (kcal/mol): -1889.013560533
Atomization free energy at 298.15 K (kcal/mol): -1738.6755818221