Molecule SMILES: CC1(CC1O)OCC#C
Rotational constants A, B, C (GHz): 4.14705, 0.79296, 0.74726
Dipole moment mu (Debye): 1.9612
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1548.459
Zero-point vibrational energy (Hartree): 0.154839
Internal energy at 0 K (Hartree): -422.956246
Internal energy at 298.15 K (Hartree): -422.946069
Enthalpy at 298.15 K (Hartree): -422.945124
Free energy at 298.15 K (Hartree): -422.991596
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1817.8647075861
Atomization energy at 298.15 K (kcal/mol): -1828.3654431921
Atomization enthalpy at 298.15 K (kcal/mol): -1839.0337237011
Atomization free energy at 298.15 K (kcal/mol): -1690.5362288871