Molecule SMILES: CC#CCC1OC2CC12
Rotational constants A, B, C (GHz): 4.44169, 0.76326, 0.71145
Dipole moment mu (Debye): 1.853
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1637.8404
Zero-point vibrational energy (Hartree): 0.157721
Internal energy at 0 K (Hartree): -385.822342
Internal energy at 298.15 K (Hartree): -385.81306
Enthalpy at 298.15 K (Hartree): -385.812115
Free energy at 298.15 K (Hartree): -385.859017
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1870.514595213
Atomization energy at 298.15 K (kcal/mol): -1881.5775788831
Atomization enthalpy at 298.15 K (kcal/mol): -1892.245859392
Atomization free energy at 298.15 K (kcal/mol): -1744.2735896111