Molecule SMILES: CC1(C#C)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.32277, 1.17465, 1.08822
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1185.6087
Zero-point vibrational energy (Hartree): 0.157413
Internal energy at 0 K (Hartree): -385.822817
Internal energy at 298.15 K (Hartree): -385.813776
Enthalpy at 298.15 K (Hartree): -385.812832
Free energy at 298.15 K (Hartree): -385.855935
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -1870.8126619881
Atomization energy at 298.15 K (kcal/mol): -1882.0268753271
Atomization enthalpy at 298.15 K (kcal/mol): -1892.695783345
Atomization free energy at 298.15 K (kcal/mol): -1742.3396068731