Molecule SMILES: CC#CC1=C(COC1)C
Rotational constants A, B, C (GHz): 3.14665, 0.9277, 0.72949
Dipole moment mu (Debye): 2.1737
Isotropic polarizability alpha (Bohr^3): 93.43
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1569.3344
Zero-point vibrational energy (Hartree): 0.157394
Internal energy at 0 K (Hartree): -385.886088
Internal energy at 298.15 K (Hartree): -385.876011
Enthalpy at 298.15 K (Hartree): -385.875067
Free energy at 298.15 K (Hartree): -385.922987
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1910.515783927
Atomization energy at 298.15 K (kcal/mol): -1921.0798979421
Atomization enthalpy at 298.15 K (kcal/mol): -1931.74880596
Atomization free energy at 298.15 K (kcal/mol): -1784.4153403411