Molecule SMILES: CC12CC1(CCO2)C#C
Rotational constants A, B, C (GHz): 2.56647, 1.56056, 1.19642
Dipole moment mu (Debye): 0.7506
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1096.4555
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -385.855961
Internal energy at 298.15 K (Hartree): -385.847316
Enthalpy at 298.15 K (Hartree): -385.846372
Free energy at 298.15 K (Hartree): -385.888686
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1891.610820284
Atomization energy at 298.15 K (kcal/mol): -1903.0735271871
Atomization enthalpy at 298.15 K (kcal/mol): -1913.742435205
Atomization free energy at 298.15 K (kcal/mol): -1762.8911541321