Molecule SMILES: CC#CC1C2OCC12C
Rotational constants A, B, C (GHz): 3.15751, 0.97819, 0.88734
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1422.8996
Zero-point vibrational energy (Hartree): 0.1571
Internal energy at 0 K (Hartree): -385.82578
Internal energy at 298.15 K (Hartree): -385.816187
Enthalpy at 298.15 K (Hartree): -385.815243
Free energy at 298.15 K (Hartree): -385.861523
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1872.6719711551
Atomization energy at 298.15 K (kcal/mol): -1883.5397995261
Atomization enthalpy at 298.15 K (kcal/mol): -1894.208707544
Atomization free energy at 298.15 K (kcal/mol): -1745.846127165