Molecule SMILES: COC(C#C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.20017, 1.31415, 1.05072
Dipole moment mu (Debye): 1.5468
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1245.1745
Zero-point vibrational energy (Hartree): 0.154979
Internal energy at 0 K (Hartree): -422.956625
Internal energy at 298.15 K (Hartree): -422.946445
Enthalpy at 298.15 K (Hartree): -422.9455
Free energy at 298.15 K (Hartree): -422.99186
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1818.102533497
Atomization energy at 298.15 K (kcal/mol): -1828.601386576
Atomization enthalpy at 298.15 K (kcal/mol): -1839.269667085
Atomization free energy at 298.15 K (kcal/mol): -1690.7018912631