Molecule SMILES: CC1(CC1)OCC#C
Rotational constants A, B, C (GHz): 4.78, 1.0961, 1.00325
Dipole moment mu (Debye): 1.3548
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1207.7612
Zero-point vibrational energy (Hartree): 0.150515
Internal energy at 0 K (Hartree): -347.743483
Internal energy at 298.15 K (Hartree): -347.734536
Enthalpy at 298.15 K (Hartree): -347.733592
Free energy at 298.15 K (Hartree): -347.777326
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1724.8779139301
Atomization energy at 298.15 K (kcal/mol): -1735.261932862
Atomization enthalpy at 298.15 K (kcal/mol): -1745.338472384
Atomization free energy at 298.15 K (kcal/mol): -1605.9869212451