Molecule SMILES: OC(C#C)C12CC1OC2
Rotational constants A, B, C (GHz): 3.04263, 1.17141, 1.08637
Dipole moment mu (Debye): 1.9586
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1165.7874
Zero-point vibrational energy (Hartree): 0.133492
Internal energy at 0 K (Hartree): -421.730386
Internal energy at 298.15 K (Hartree): -421.721493
Enthalpy at 298.15 K (Hartree): -421.720549
Free energy at 298.15 K (Hartree): -421.764414
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1676.4781447601
Atomization energy at 298.15 K (kcal/mol): -1686.007496434
Atomization enthalpy at 298.15 K (kcal/mol): -1695.490412442
Atomization free energy at 298.15 K (kcal/mol): -1561.6910609351