Molecule SMILES: CC12OC1CCC2C#C
Rotational constants A, B, C (GHz): 2.47472, 1.57983, 1.14886
Dipole moment mu (Debye): 1.9754
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1117.5115
Zero-point vibrational energy (Hartree): 0.158366
Internal energy at 0 K (Hartree): -385.862785
Internal energy at 298.15 K (Hartree): -385.854183
Enthalpy at 298.15 K (Hartree): -385.853239
Free energy at 298.15 K (Hartree): -385.895666
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1895.8929417
Atomization energy at 298.15 K (kcal/mol): -1907.38263149
Atomization enthalpy at 298.15 K (kcal/mol): -1918.051539508
Atomization free energy at 298.15 K (kcal/mol): -1767.271166952