Molecule SMILES: CCC1(OCC1O)C#C
Rotational constants A, B, C (GHz): 1.99978, 1.41685, 1.19827
Dipole moment mu (Debye): 2.2804
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1178.2717
Zero-point vibrational energy (Hartree): 0.15614
Internal energy at 0 K (Hartree): -422.97096
Internal energy at 298.15 K (Hartree): -422.961096
Enthalpy at 298.15 K (Hartree): -422.960151
Free energy at 298.15 K (Hartree): -423.005823
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1827.0978750121
Atomization energy at 298.15 K (kcal/mol): -1837.795020935
Atomization enthalpy at 298.15 K (kcal/mol): -1848.463301444
Atomization free energy at 298.15 K (kcal/mol): -1699.4637994301