Molecule SMILES: COC1(OCC=C1)C#C
Rotational constants A, B, C (GHz): 2.41861, 1.53544, 1.23958
Dipole moment mu (Debye): 0.9825
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1083.5956
Zero-point vibrational energy (Hartree): 0.133352
Internal energy at 0 K (Hartree): -421.780259
Internal energy at 298.15 K (Hartree): -421.77134
Enthalpy at 298.15 K (Hartree): -421.770395
Free energy at 298.15 K (Hartree): -421.813948
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1707.7739011171
Atomization energy at 298.15 K (kcal/mol): -1717.286937557
Atomization enthalpy at 298.15 K (kcal/mol): -1726.769226056
Atomization free energy at 298.15 K (kcal/mol): -1592.774091741