Molecule SMILES: CCC1OC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.4585, 1.18602, 0.89103
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1336.2104
Zero-point vibrational energy (Hartree): 0.131315
Internal energy at 0 K (Hartree): -384.599162
Internal energy at 298.15 K (Hartree): -384.589393
Enthalpy at 298.15 K (Hartree): -384.588449
Free energy at 298.15 K (Hartree): -384.633835
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1730.809756507
Atomization energy at 298.15 K (kcal/mol): -1739.790037806
Atomization enthalpy at 298.15 K (kcal/mol): -1749.272953814
Atomization free energy at 298.15 K (kcal/mol): -1616.683439659