Molecule SMILES: COC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 5.12181, 0.94674, 0.92412
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1320.1863
Zero-point vibrational energy (Hartree): 0.157844
Internal energy at 0 K (Hartree): -385.802648
Internal energy at 298.15 K (Hartree): -385.793899
Enthalpy at 298.15 K (Hartree): -385.792954
Free energy at 298.15 K (Hartree): -385.836047
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1858.156432967
Atomization energy at 298.15 K (kcal/mol): -1869.5538789341
Atomization enthalpy at 298.15 K (kcal/mol): -1880.222159443
Atomization free energy at 298.15 K (kcal/mol): -1729.8597078811