Molecule SMILES: C#CCC1OC11COC1
Rotational constants A, B, C (GHz): 5.62528, 0.80438, 0.76518
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1468.3755
Zero-point vibrational energy (Hartree): 0.133335
Internal energy at 0 K (Hartree): -421.741784
Internal energy at 298.15 K (Hartree): -421.732989
Enthalpy at 298.15 K (Hartree): -421.732045
Free energy at 298.15 K (Hartree): -421.776084
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1683.6304923421
Atomization energy at 298.15 K (kcal/mol): -1693.221339898
Atomization enthalpy at 298.15 K (kcal/mol): -1702.7042559061
Atomization free energy at 298.15 K (kcal/mol): -1569.0140909651