Molecule SMILES: OCC1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.24045, 1.00001, 0.89186
Dipole moment mu (Debye): 2.4425
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1296.1453
Zero-point vibrational energy (Hartree): 0.134144
Internal energy at 0 K (Hartree): -421.740381
Internal energy at 298.15 K (Hartree): -421.731823
Enthalpy at 298.15 K (Hartree): -421.730879
Free energy at 298.15 K (Hartree): -421.77366
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -1682.7500972151
Atomization energy at 298.15 K (kcal/mol): -1692.4896644041
Atomization enthalpy at 298.15 K (kcal/mol): -1701.972580412
Atomization free energy at 298.15 K (kcal/mol): -1567.493009149