Molecule SMILES: OCC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 5.16027, 0.90359, 0.83599
Dipole moment mu (Debye): 1.1346
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1359.8675
Zero-point vibrational energy (Hartree): 0.133561
Internal energy at 0 K (Hartree): -421.743552
Internal energy at 298.15 K (Hartree): -421.734714
Enthalpy at 298.15 K (Hartree): -421.73377
Free energy at 298.15 K (Hartree): -421.777223
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1684.7399282541
Atomization energy at 298.15 K (kcal/mol): -1694.3037929231
Atomization enthalpy at 298.15 K (kcal/mol): -1703.786708931
Atomization free energy at 298.15 K (kcal/mol): -1569.728823716