Molecule SMILES: OCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.74298, 0.98337, 0.92341
Dipole moment mu (Debye): 1.7306
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1247.9253
Zero-point vibrational energy (Hartree): 0.152536
Internal energy at 0 K (Hartree): -347.753545
Internal energy at 298.15 K (Hartree): -347.744924
Enthalpy at 298.15 K (Hartree): -347.74398
Free energy at 298.15 K (Hartree): -347.786827
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1731.191909488
Atomization energy at 298.15 K (kcal/mol): -1741.7804963541
Atomization enthalpy at 298.15 K (kcal/mol): -1751.857035876
Atomization free energy at 298.15 K (kcal/mol): -1611.9488842541