Molecule SMILES: CC12CC(C#C)C1(C)O2
Rotational constants A, B, C (GHz): 2.72118, 1.30061, 1.1182
Dipole moment mu (Debye): 1.5018
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1180.8399
Zero-point vibrational energy (Hartree): 0.15591
Internal energy at 0 K (Hartree): -385.837625
Internal energy at 298.15 K (Hartree): -385.828236
Enthalpy at 298.15 K (Hartree): -385.827292
Free energy at 298.15 K (Hartree): -385.871314
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1880.1048152601
Atomization energy at 298.15 K (kcal/mol): -1891.1006554671
Atomization enthalpy at 298.15 K (kcal/mol): -1901.769563485
Atomization free energy at 298.15 K (kcal/mol): -1751.9900677841