Molecule SMILES: CCC#CC12CC1OC2
Rotational constants A, B, C (GHz): 5.08205, 0.68167, 0.65397
Dipole moment mu (Debye): 1.8439
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1777.3779
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -385.823451
Internal energy at 298.15 K (Hartree): -385.81424
Enthalpy at 298.15 K (Hartree): -385.813296
Free energy at 298.15 K (Hartree): -385.859656
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1871.210502694
Atomization energy at 298.15 K (kcal/mol): -1882.3180395031
Atomization enthalpy at 298.15 K (kcal/mol): -1892.986947521
Atomization free energy at 298.15 K (kcal/mol): -1744.674567862