Molecule SMILES: CC(C#C)C1OCC=C1
Rotational constants A, B, C (GHz): 3.06598, 1.19871, 0.90933
Dipole moment mu (Debye): 1.2727
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1287.5908
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -385.861588
Internal energy at 298.15 K (Hartree): -385.852507
Enthalpy at 298.15 K (Hartree): -385.851562
Free energy at 298.15 K (Hartree): -385.895655
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1895.141813427
Atomization energy at 298.15 K (kcal/mol): -1906.3309264061
Atomization enthalpy at 298.15 K (kcal/mol): -1916.999206915
Atomization free energy at 298.15 K (kcal/mol): -1767.264264353