Molecule SMILES: CCC1(C)OC1C#C
Rotational constants A, B, C (GHz): 3.15703, 1.49833, 1.20415
Dipole moment mu (Debye): 1.7414
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1066.8933
Zero-point vibrational energy (Hartree): 0.150347
Internal energy at 0 K (Hartree): -347.760741
Internal energy at 298.15 K (Hartree): -347.751582
Enthalpy at 298.15 K (Hartree): -347.750638
Free energy at 298.15 K (Hartree): -347.794385
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1735.707464252
Atomization energy at 298.15 K (kcal/mol): -1745.958451276
Atomization enthalpy at 298.15 K (kcal/mol): -1756.034990798
Atomization free energy at 298.15 K (kcal/mol): -1616.691597276