Molecule SMILES: C#CCC1OC2COC12
Rotational constants A, B, C (GHz): 3.78721, 1.12045, 0.99268
Dipole moment mu (Debye): 1.4416
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1202.9506
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -421.743568
Internal energy at 298.15 K (Hartree): -421.735527
Enthalpy at 298.15 K (Hartree): -421.734583
Free energy at 298.15 K (Hartree): -421.776769
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1684.7499683981
Atomization energy at 298.15 K (kcal/mol): -1694.81395774
Atomization enthalpy at 298.15 K (kcal/mol): -1704.296873748
Atomization free energy at 298.15 K (kcal/mol): -1569.44393463