Molecule SMILES: CC1(OCC1O)C#C
Rotational constants A, B, C (GHz): 3.06311, 1.6608, 1.55737
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 909.2255
Zero-point vibrational energy (Hartree): 0.127608
Internal energy at 0 K (Hartree): -383.682148
Internal energy at 298.15 K (Hartree): -383.673623
Enthalpy at 298.15 K (Hartree): -383.672679
Free energy at 298.15 K (Hartree): -383.715115
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1550.056416566
Atomization energy at 298.15 K (kcal/mol): -1558.927511299
Atomization enthalpy at 298.15 K (kcal/mol): -1567.818058811
Atomization free energy at 298.15 K (kcal/mol): -1443.730664097