Molecule SMILES: CCC1(OC1C)C#C
Rotational constants A, B, C (GHz): 2.57768, 1.76539, 1.24609
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1045.9794
Zero-point vibrational energy (Hartree): 0.15032
Internal energy at 0 K (Hartree): -347.759778
Internal energy at 298.15 K (Hartree): -347.750545
Enthalpy at 298.15 K (Hartree): -347.749601
Free energy at 298.15 K (Hartree): -347.793439
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1735.103173085
Atomization energy at 298.15 K (kcal/mol): -1745.307724443
Atomization enthalpy at 298.15 K (kcal/mol): -1755.384263965
Atomization free energy at 298.15 K (kcal/mol): -1616.097973762